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Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

On the existence of collective interactions

, Authors: Jordi Poater, Pascal Vermeeren, Trevor A. Hamlin, F. Matthias Bickelhaupt, Miquel Solà
Version undefined posted 01 December 2022
Posted
Dec 01, 2022
10.26434/chemrxiv-2022-8fx09
 
Category: Catalysis
,
Working Paper
, Title:

Transition-State Analysis Reveals Unexpected Coordination-Specific Reactivity that Drives Alkene Dimerization by Sulfated Metal–Organic Frameworks

, Authors: Bo Yang, Jose Mendez-Arroyo, Camille May, Jianhua Yao, Daniel Ess
Version undefined posted 01 December 2022
Posted
Dec 01, 2022
10.26434/chemrxiv-2022-pv5zx
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

1,3-diketone analogs as selective lysyl hydroxylase 2 (LH2) antagonists

, Authors: Juhoon Lee, Hou-fu Guo, Yazdan Maghsoud, Erik Antonio Vázquez-Montelongo, Zhifeng Jing, Shike Wang, Rachel M. Sammons, Eun Jeong Cho, Pengyu Ren, G. Andrés Cisneros, Jonathan M. Kurie, Kevin N. Dalby
Version undefined posted 01 December 2022
Posted
Dec 01, 2022
10.26434/chemrxiv-2022-t2c5c
 
Category: Organic Chemistry
,
Working Paper
, Title:

Azatriseptanes - strained framework analogs of [7,7,7]circulenes

, Authors: Kai Zhang, Philip A. Hope, Mélissa El Bitar Nehme, Anthony Linden, Bernhard Spingler, Michel Rickhaus
Version undefined posted 01 December 2022
Posted
Dec 01, 2022
10.26434/chemrxiv-2022-1g23h
 
Category: Organic Chemistry
,
Working Paper
, Title:

Modular chemical construction of IgG-like mono- and bispecific synthetic antibodies (SynAbs)

, Authors: Fabien Thoreau, Peter A. Szijj, Michelle K. Greene, Léa N. C. Rochet, Ioanna A. Thanasi, Jaine K. Blayney, Antoine Maruani, James R. Baker, Christopher J. Scott, Vijay Chudasama
Version undefined posted 01 December 2022
Posted
Dec 01, 2022
10.26434/chemrxiv-2022-clnbj
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

MORTAR – A Rich Client Application for in silico Molecule Fragmentation

, Authors: Felix Bänsch, Jonas Schaub, Betül Sevindik, Samuel Behr, Julian Zander, Christoph Steinbeck, Achim Zielesny
Version undefined posted 01 December 2022
Posted
Dec 01, 2022
10.26434/chemrxiv-2022-zgg8s-v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

A Free Phosphaborene Stable at Room Temperature

, Authors: Jiancheng Li, Zhihao Lu, Liu Leo Liu
Version undefined posted 01 December 2022
Posted
Dec 01, 2022
10.26434/chemrxiv-2022-84vj0-v2
 
Category: Catalysis
,
Working Paper
, Title:

Visible Light Photoredox-Catalyzed Decarboxylative Alkylation of 3-Aryl-Oxetanes and Azetidines via Benzylic Tertiary Radicals and Implications of Benzylic Radical Stability

, Authors: Maryne A. J. Dubois, Juan J. Rojas, Alistair J. Sterling, Hannah C. Broderick, Milo A. Smith, Andrew J. P. White, Philip W. Miller, Chulho Choi, James J. Mousseau, Fernanda Duarte, James A. Bull
Version undefined posted 01 December 2022
Posted
Dec 01, 2022
10.26434/chemrxiv-2022-n9d4z-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Charge Transport: Paths and Energy Profiles

, Authors: Ibrahim Maqboul
Version undefined posted 01 December 2022
Posted
Dec 01, 2022
10.26434/chemrxiv-2022-71mr6
 
Category: Energy
,
Working Paper
, Title:

Towards Pareto optimal high entropy hydrides via data-driven materials discovery

, Authors: Matthew Witman, Sanliang Ling, Matthew Wadge, Anis Bouzidi, Nayely Pineda-Romero, Rebecca Clulow, Gustav Ek, Jeffery Chames, Emily Allendorf, Sapan Agarwal, Mark Allendorf, Gavin Walker, David Grant, Martin Sahlberg, Claudia Zlotea, Vitalie Stavila
Version undefined posted 01 December 2022
Posted
Dec 01, 2022
10.26434/chemrxiv-2022-wktf4
 
Category: Catalysis
,
Working Paper
, Title:

Distinguishing the Mechanism of Electrochemical Carboxylation in CO2 eXpanded Electrolytes

, Authors: Matthew Stalcup, Christian Nilles, Bala Subramaniam, James Blakemore, Kevin Leonard
Version undefined posted 01 December 2022
Posted
Dec 01, 2022
10.26434/chemrxiv-2022-hhpf0
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Revisit on the assignment of electronic spectra of C11H9 +isomers

, Authors: Junfeng Li, Ningning Li
Version undefined posted 01 December 2022
Posted
Dec 01, 2022
10.26434/chemrxiv-2022-6z0xv
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Origins of Offset-Stacking in Porous Frameworks

, Authors: Montgomery Gray, John Herbert
Version undefined posted 01 December 2022
Posted
Dec 01, 2022
10.26434/chemrxiv-2022-3d8l4
 
Category: Physical Chemistry
,
Working Paper
, Title:

Why the Reaction Order of a Bimolecular Reaction Should be 2.33 Instead of 2?

, Authors: Jixin Chen
Version undefined posted 01 December 2022
Posted
Dec 01, 2022
10.26434/chemrxiv-2022-fdt7c-v5
 
Category: Materials Chemistry
,
Working Paper
, Title:

Post-Hydration Crosslinking of Ion Exchange Membranes to Control Water Content

, Authors: Adam Barnett, John Karnes, Auston Clemens, James Oakdale, Valeria Molinero
Version undefined posted 01 December 2022
Posted
Dec 01, 2022
10.26434/chemrxiv-2022-vk3zn
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Photochemistry of thymine in solution and DNA revealed by an electrostatic embedding QM/MM combined with mixed-reference spin-flip TDDFT

, Authors: Miquel Huix-Rotllant, Karno Schwinn, Vladimir Pomogaev, Maryam Farmani, Nicolas Ferre, Seunghoon Lee, Cheol Ho Choi
Version undefined posted 01 December 2022
Posted
Dec 01, 2022
10.26434/chemrxiv-2022-g2jf3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Study on the dissolution mechanism of cellulose in ionic liquids with coarse-grained force field

, Authors: Junfeng Li, Ningning Li
Version undefined posted 01 December 2022
Posted
Dec 01, 2022
10.26434/chemrxiv-2022-3qwlb
 
Category: Catalysis
,
Working Paper
, Title:

Nitrate electrochemical reduction to ammonia on Cu2O catalysts

, Authors: Dimitra Anastasiadou, Yvette van Beek, Wei Chen, Tim Wissink, Alexander Parastaev, Emiel Hensen, Marta Costa Figueiredo
Version undefined posted 01 December 2022
Posted
Dec 01, 2022
10.26434/chemrxiv-2022-w6vr8
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Fluorescent Organometallic Dyads and Triads: Establishing spatial Relationships

, Authors: Herbert Plenio, Yoshinao Shinozaki, Stepan Popov
Version undefined posted 01 December 2022
Posted
Dec 01, 2022
10.26434/chemrxiv-2022-9vlxl-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Do machines dream of atoms? Crippen's logP as a quantitative molecular benchmark for explainable AI heatmaps

, Authors: Maria H. Rasmussen, Diana S. Christensen, Jan H. Jensen
Version undefined posted 01 December 2022
Posted
Dec 01, 2022
10.26434/chemrxiv-2022-gnq3w-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Rapid Planning and Analysis of High-Throughput Experiment Arrays for Reaction Discovery

, Authors: Babak Mahjour, Rui Zhang, Yuning Shen, Andrew McGrath, Ruheng Zhao, Osama G. Mohamed, Yingfu Lin, Zirong Zhang, James L. Douthwaite, Ashootosh Tripathi, Tim Cernak
Version undefined posted 02 December 2022
Posted
Dec 02, 2022
10.26434/chemrxiv-2022-hcnng
 
Category: Catalysis
,
Working Paper
, Title:

FeNC Oxygen Reduction Electrocatalyst with High Utilisation Penta-coordinated sites

, Authors: Jesus Barrio, Angus Pedersen, Saurav Ch. Sarma, Alexander Bagger, Mengjun Gong, Silvia Favero, Chang-Xin Zhao, Ricardo Garcia-Serres, Alain You Li, Qiang Zhang, Frédéric Jaouen, Frédéric Maillard, Anthony Kucernak, Ifan E. L. Stephens, Magda Titirici
Version undefined posted 02 December 2022
Posted
Dec 02, 2022
10.26434/chemrxiv-2022-8bt8r
 
Category: Polymer Science
,
Working Paper
, Title:

Effect of Polymer Composition and Morphology on Mechanochemical Activation in Nanostructured Triblock Copolymers

, Authors: Zijian Huo, Swati Arora, Victoria Kong, Brandon Myrga, Antonia Statt, Jennifer Laaser
Version undefined posted 02 December 2022
Posted
Dec 02, 2022
10.26434/chemrxiv-2022-65z24
 
Category: Catalysis
,
Working Paper
, Title:

Breaking bonds and breaking rules: [(iPr3P)Ni]5H4 as the key intermediate in cooperative C-H activation and carbon atom abstraction from alkenes and catalytic stereospecific dimerization of norbornene

, Authors: Junyang Liu, Manar Shoshani, Kethya Sum, Samuel Johnson
Version undefined posted 02 December 2022
Posted
Dec 02, 2022
10.26434/chemrxiv-2022-2r6d5
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Wood from Angiosperms and Gymnosperms Shows Distinctive Lignin Peaks in Direct Analysis in Real Time (DART) Mass Spectra

, Authors: Robert Cody, Edgard Espinoza, Erin Price, Pamela McClure
Version undefined posted 02 December 2022
Posted
Dec 02, 2022
10.26434/chemrxiv-2022-q73fp-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Convergence in Determining Enzyme Functional Descriptors across Kemp Eliminase Variants

, Authors: Yaoyukun Jiang, Sebastian L. Stull, Qianzhen Shao, Zhongyue Yang
Version undefined posted 02 December 2022
Posted
Dec 02, 2022
10.26434/chemrxiv-2022-8ts07-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

DeepWEST: Deep learning of kinetic models with the Weighted Ensemble Simulation Toolkit for enhanced sampling

, Authors: Anupam Ojha, Saumya Thakur, Surl-Hee Ahn, Rommie Amaro
Version undefined posted 02 December 2022
Posted
Dec 02, 2022
10.26434/chemrxiv-2022-k6dr2-v3
 
Category: Organic Chemistry
,
Working Paper
, Title:

Nitrogen atom insertion into indenes to access isoquinolines

, Authors: Patrick Finkelstein, Julia Reisenbauer, Ori Green, Bence Botlik, Andri Florin, Bill Morandi
Version undefined posted 02 December 2022
Posted
Dec 02, 2022
10.26434/chemrxiv-2022-cgcdk
 
Category: Materials Chemistry
,
Working Paper
, Title:

CO and CO2 Adsorption Mechanism in Fe(pz)[Pt(CN)4] Probed by Neutron Scattering and Density-Functional Theory Calculations

, Authors: Ángel Fernández-Blanco, Lucía Piñeiro-López, Mónica Jiménez-Ruiz, José Antonio Real, José Sanchez Costa, Roberta Poloni, Alberto Rodriguez Velamazan
Version undefined posted 02 December 2022
Posted
Dec 02, 2022
10.26434/chemrxiv-2022-bpfzl
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Accelerated Entropic Path Sampling Elucidates Entropic Effects in Mediating the Ambimodal Selectivity of NgnD-Catalyzed Diels–Alder Reaction

, Authors: Wook Shin, Xinchun Ran, Xin Wang, Zhongyue Yang
Version undefined posted 02 December 2022
Posted
Dec 02, 2022
10.26434/chemrxiv-2022-lcfbq
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

To Design Scalable Free Energy Perturbation Networks, Optimal Is Not Enough

, Authors: Mary Pitman, David Hahn, Gary Tresadern, David Mobley
Version undefined posted 02 December 2022
Posted
Dec 02, 2022
10.26434/chemrxiv-2022-fldz0
 
Category: Analytical Chemistry
,
Review
, Title:

Basic principle of soft ionization mass spectrometry and development of ion source

, Authors: jiehong luo
Version undefined posted 02 December 2022
Posted
Dec 02, 2022
10.26434/chemrxiv-2022-7sx1d-v3
 
Category: Organic Chemistry
,
Working Paper
, Title:

Fast, Low cost, and facile phenothiazine radical based photoinduced sensors for rapid detection of chloroform and chlorinated solvents in liquid and gas phases†

, Authors: MOHAMED MAGDY HASSAN DESOKY
Version undefined posted 02 December 2022
Posted
Dec 02, 2022
10.26434/chemrxiv-2022-htgms
 
Category: Polymer Science
,
Working Paper
, Title:

Electrochemically Triggered Hole-catalytic Reaction at a Polymer Chain

, Authors: Rumi Izumiya, Mahito Atobe, Naoki Shida
Version undefined posted 02 December 2022
Posted
Dec 02, 2022
10.26434/chemrxiv-2022-324ps
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Quantum Chemical Interaction Analysis between SARS-CoV-2 Main Protease and Ensitrelvir (Xocova) Compared with Its Initial Screening Hit

, Authors: Chiduru Watanabe, Shigenori Tanaka, Yoshio Okiyama, Hitomi Yuki, Tatsuya Ohyama, Kikuko Kamisaka, Daisuke Takaya, Kaori Fukuzawa, Teruki Honma
Version undefined posted 02 December 2022
Posted
Dec 02, 2022
10.26434/chemrxiv-2022-drwc0
 
Category: Organic Chemistry
,
Working Paper
, Title:

Copper-Catalyzed C(3+1) Copolymerization of Propargyl Carbonates and Aryldiazomethanes

, Authors: Hao-Ze Su, Bin Wu, Jianbo Wang, Rong Zhu
Version undefined posted 02 December 2022
Posted
Dec 02, 2022
10.26434/chemrxiv-2022-x0c5g
 
Category: Materials Chemistry
,
Working Paper
, Title:

Quest for a Rational Molecular Design of Alkyl–Distyrylbenzene Liquid by Substitution Pattern Modulation

, Authors: Xiao Zheng, Kazuhiko Nagura, Tomohisa Takaya, Kenjiro Hashi, Takashi Nakanishi
Version undefined posted 02 December 2022
Posted
Dec 02, 2022
10.26434/chemrxiv-2022-2nc4q
 
Category: Materials Chemistry
,
Working Paper
, Title:

Fast Dynamic Synthesis of MIL-68(In) Thin Films in High Optical Quality for Optical Cavity Sensing

, Authors: Bahram Hosseini Monjezi, Salih Okur, René Limbach, Abhinav Chandresh, Kaushik Sen, Tawheed Hashem, Matthias Schwotzer, Lothar Wondraczek, Christof Wöll, Alexander Knebel
Version undefined posted 02 December 2022
Posted
Dec 02, 2022
10.26434/chemrxiv-2022-7kxlh
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Light-controlled cell-free protein synthesis using phosphorothioate-caged antisense oligonucleotides

, Authors: Denis Hartmann, Michael Booth
Version undefined posted 05 December 2022
Posted
Dec 05, 2022
10.26434/chemrxiv-2022-1lqc8
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Direct Force Constants for Spectroscopic Analysis from Quantum Mechanical Information: SmartField Force Field

, Authors: emanuele falbo
Version undefined posted 05 December 2022
Posted
Dec 05, 2022
10.26434/chemrxiv-2022-dwk5l
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Non aqueous Li-mediated nitrogen reduction: Taking control of potentials

, Authors: Romain Tort, Olivia Westhead, Matthew Spry, Bethan J. V. Davies, Mary P. Ryan, Maria-Magdalena Titirici, Ifan E. L. Stephens
Version undefined posted 05 December 2022
Posted
Dec 05, 2022
10.26434/chemrxiv-2022-v2k12
 
Category: Physical Chemistry
,
Working Paper
, Title:

Electric Field Induced Release of Guest Molecules from Clathrate Hydrates and Its Consequences for Electrochemical CO2 Conversion

, Authors: Mengjie Lyu, Ziyue Li, Maxime Bossche, Hannes Jónsson, Christoph Rose-petruck
Version undefined posted 05 December 2022
Posted
Dec 05, 2022
10.26434/chemrxiv-2022-8zlg4-v3
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Identifying the Marcus dimension of electron transfer from ab initio calculations

, Authors: Adam Šrut, Benjamin J. Lear, Vera Krewald
Version undefined posted 05 December 2022
Posted
Dec 05, 2022
10.26434/chemrxiv-2022-253hc-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Definition and exploration of realistic chemical spaces using the connectivity and cyclic features of ChEMBL and ZINC.

, Authors: Thomas Cauchy, Jules Leguy, Benoit Da Mota
Version undefined posted 05 December 2022
Posted
Dec 05, 2022
10.26434/chemrxiv-2022-2b41l
 
Category: Catalysis
,
Working Paper
, Title:

Native amides as Enabling Vehicles for Forging sp3–sp3 Architectures via Interrupted Deaminative Ni-catalyzed Chain-Walking

, Authors: Jesus Rodrigalvarez, Hao Wang, Ruben Martin
Version undefined posted 05 December 2022
Posted
Dec 05, 2022
10.26434/chemrxiv-2022-dc220
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Mechanistic Comparisons of bpy and phen Ligand Backbones in Cr-Mediated Co-Electrocatalytic CO2 Reduction

, Authors: Amelia Reid, Megan Moberg, Connor Koellner, Juan Moreno, Shelby Hooe, Kira Baugh, Diane Dickie, Charles Machan
Version undefined posted 05 December 2022
Posted
Dec 05, 2022
10.26434/chemrxiv-2022-jc6lz
 
Category: Catalysis
,
Working Paper
, Title:

Acyl Azolium-Photoredox Enabled Synthesis of -Keto Sulfides

, Authors: Karl Scheidt, Michael Rourke, Charles Wang, Cullen Schull
Version undefined posted 05 December 2022
Posted
Dec 05, 2022
10.26434/chemrxiv-2022-94ct5
 
Category: Materials Chemistry
,
Working Paper
, Title:

Data-driven discovery of organic electronic materials enabled by hybrid top-down/bottom-up design

, Authors: J. Terence Blaskovits, Ruben Laplaza, Sergi Vela, Clémence Corminboeuf
Version undefined posted 05 December 2022
Posted
Dec 05, 2022
10.26434/chemrxiv-2022-88t32
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

libkrylov, a Modular Open-Source Software Library for Extremely Large On-the-Fly Matrix Computations

, Authors: Dmitrij Rappoport, Samuel Bekoe, Luke Nambi Mohanam, Scott Le, Naje' George, Filipp Furche
Version undefined posted 05 December 2022
Posted
Dec 05, 2022
10.26434/chemrxiv-2022-hprn7-v2
 
Category: Catalysis
,
Working Paper
, Title:

Catalytic disproportionation via carbonate redox tags – a unified strategy for mild hydrogenolysis and oxidations of C–O bonds

, Authors: Georgios Toupalas, Loélie Ribadeau-Dumas, Bill Morandi
Version undefined posted 05 December 2022
Posted
Dec 05, 2022
10.26434/chemrxiv-2022-52z0l
 
Category: Nanoscience
,
Working Paper
, Title:

Electronic structure of colloidal 2H-MoS2 mono- and bilayers determined by spectroelectrochemistry

, Authors: Kai Wurst, Onno Strolka, Jannika Lauth, Marcus Scheele
Version undefined posted 05 December 2022
Posted
Dec 05, 2022
10.26434/chemrxiv-2022-1hc2j
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Mechanochemical interconversion reactions of halogen-bonded cocrystals inspired by theoretical calculations

, Authors: Lavanya Kumar, Katarina Leko, Vinko Nemec, Damian Trzybiński, Nikola Bregović, Dominik Cinčić, Mihails Arhangelskis
Version undefined posted 05 December 2022
Posted
Dec 05, 2022
10.26434/chemrxiv-2022-c8dbz
 
Category: Organic Chemistry
,
Working Paper
, Title:

Ring strain release and pseudo anti-aromaticities control photochemical reactivities in photoclick reactions of solvated cyclopropenones

, Authors: Daniel Adrion, Waruni Karunaratne, Steven Lopez
Version undefined posted 05 December 2022
Posted
Dec 05, 2022
10.26434/chemrxiv-2022-14tkm
 
Category: Materials Chemistry
,
Working Paper
, Title:

Self-Adapting Graphitic C6N6-Based Copper Single-Atom Catalyst for Smart Biosensors

, Authors: Qing Hong, Hong Yang, Yanfeng Fang, Wang Li, Caixia Zhu, Zhuang Wang, Sicheng Liang, Xuwen Cao, Zhixin Zhou, Yanfei Shen, Songqin Liu, Yuanjian Zhang
Version undefined posted 05 December 2022
Posted
Dec 05, 2022
10.26434/chemrxiv-2022-vbqkb-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Strained Porphyrin Tape-Cycloparaphenylene Hybrid Nanorings

, Authors: Wojciech Stawski, Jeff Van Raden, Patrick Connor, Peter Horton, Simon Coles, Harry Anderson
Version undefined posted 05 December 2022
Posted
Dec 05, 2022
10.26434/chemrxiv-2022-c4dht
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

pH-Dependent Conformational Switch Impacts Stability of the PsbS Dimer

, Authors: Maria Gabriella Chiariello, Fabian Grünewald, Rubi Zarmiento-Garcia, Siewert-Jan Marrink
Version undefined posted 05 December 2022
Posted
Dec 05, 2022
10.26434/chemrxiv-2022-7zgw4
 
Category: Physical Chemistry
,
Working Paper
, Title:

Global potential energy surface and dynamics for the OH + CH3OH reaction

, Authors: Joaquin Espinosa-Garcia, Cipriano Rangel
Version undefined posted 06 December 2022
Posted
Dec 06, 2022
10.26434/chemrxiv-2022-zj8hx
 
Category: Polymer Science
,
Working Paper
, Title:

Carboxymethyl Cellulose-Zinc Alginate Hydrogels as Antibacterial Wound Dressings

, Authors: Zahed Kochai, Burcu Orhan, Cansu Vatansever, Hakan Kaygusuz
Version undefined posted 06 December 2022
Posted
Dec 06, 2022
10.26434/chemrxiv-2022-458tf
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Evidence for Ligand- and Metal-Centered Reduction in Polypyridyl Dicarboxylate Complexes of Ru(II) and U(VI)

, Authors: Emily Mikeska, Gabriel Benitez, Kaihua Zhang, Allen Oliver, Marco Caricato, Chelsea Comadoll, James Blakemore
Version undefined posted 06 December 2022
Posted
Dec 06, 2022
10.26434/chemrxiv-2022-jbc9n
 
Category: Physical Chemistry
,
Working Paper
, Title:

Atomic-scale observation of solvent reorganization influencing photoinduced structural dynamics in a copper complex photosensitizer

, Authors: Tetsuo Katayama, Tae-Kyu Choi, Dmitry Khakhulin, Asmus Dohn, Christopher Milne, György Vankó, Zoltán Németh, Frederico Lima, Jakub Szlachetko, Tokushi Sato, Shunsuke Nozawa, Shin-ichi Adachi, Makina Yabashi, Thomas Penfold, Wojciech Gawelda, Gianluca Levi
Version undefined posted 06 December 2022
Posted
Dec 06, 2022
10.26434/chemrxiv-2022-pc01c
 
Category: Physical Chemistry
,
Working Paper
, Title:

Effect of water deuteration on protein electron transfer

, Authors: Setare Sarhangi, Dmitry Matyushov
Version undefined posted 06 December 2022
Posted
Dec 06, 2022
10.26434/chemrxiv-2022-j9m5v
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Algorithm for Analytic Nuclear Energy Gradients of State Averaged DMRG-CASSCF Theory with Newly Derived Coupled-Perturbed Equations

, Authors: Tsubasa Iino, Toru Shiozaki, Takeshi Yanai
Version undefined posted 06 December 2022
Posted
Dec 06, 2022
10.26434/chemrxiv-2022-zm9hv-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Automated handling of complex chemical structures in Z-matrix coordinates - the chemcoord library

, Authors: Oskar Weser, Björn Hein-Janke, Ricardo Mata
Version undefined posted 06 December 2022
Posted
Dec 06, 2022
10.26434/chemrxiv-2021-39n35-v3
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Revealing the evolution towards complex N-glycan specificities of human H1 influenza A viruses.

, Authors: Angeles Canales, Javier Sastre, Jose M Orduña, Javier Pérez-Castells, Gema Domínguez, Roosmarijn van der Woude, Francisco Javier Cañada, Corwin M Nycholat, James C Paulson, Geert-Jan Boons, Jesús Jiménez-Barbero, Robert Paul de Vries
Version undefined posted 06 December 2022
Posted
Dec 06, 2022
10.26434/chemrxiv-2022-0lbq4
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Trithiolato-Bridged Dinuclear Ruthenium(II)-Arene Conjugates Tethered with Lipophilic Units: Synthesis and Antiparasitic Activity

, Authors: Oksana Desiatkina, Nicoleta Anghel, Ghalia Boubaker, Yosra Amdouni, Andrew Hemphill, julien Furrer, Emilia Paunescu
Version undefined posted 06 December 2022
Posted
Dec 06, 2022
10.26434/chemrxiv-2022-6ksq3
 
Category: Materials Chemistry
,
Working Paper
, Title:

Adsorption of Carbamazepine in All-Silica Zeolites Studied with Density Functional Theory Calculations

, Authors: Michael Fischer
Version undefined posted 06 December 2022
Posted
Dec 06, 2022
10.26434/chemrxiv-2022-63ms2-v3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Visualizing the residue interaction landscape of proteins by temporal network embedding

, Authors: Leon Franke, Christine Peter
Version undefined posted 06 December 2022
Posted
Dec 06, 2022
10.26434/chemrxiv-2022-31q81
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Glolloc: Mixture of Global and Local Experts for Molecular Activity Prediction

, Authors: Héléna Alexandra Gaspar, Matthew Seddon
Version undefined posted 06 December 2022
Posted
Dec 06, 2022
10.26434/chemrxiv-2022-5ck0s
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Cortical Bone under an Ultrahigh Magnetic Field: Relaxation, Spectroscopy and Micron-resolution Imaging

, Authors: Tian He, Zhenfeng Pang, Yu Yin, Huadong Xue, Yichuan Pang, Haixin Song, Jianhua Li, Ruiliang Bai, An Qin, Xueqian Kong
Version undefined posted 06 December 2022
Posted
Dec 06, 2022
10.26434/chemrxiv-2022-vfp1l
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Shaping Membrane Interfaces in Lipid Vesicles Mimicking the Cytoplasmic Leaflet of Myelin through Variation of Cholesterol and Myelin Basic Protein Contents

, Authors: Dariush Hinderberger, Jennica Träger, Annette Meister, Gerd Hause, George Harauz
Version undefined posted 06 December 2022
Posted
Dec 06, 2022
10.26434/chemrxiv-2022-xw9f3
 
Category: Materials Chemistry
,
Working Paper
, Title:

Giant Redox Entropy in the Intercalation Chemistry of MOF Nanocrystals with Confined Pores

, Authors: Jiawei Huang, Checkers Marshall, Kasinath Ojha, Meikun Shen, Stephen Golledge, Kentaro Kadota, Jacob McKenzie, Kevin Fabrizio, James Mitchell, Faiqa Khaliq, Carl Brozek
Version undefined posted 06 December 2022
Posted
Dec 06, 2022
10.26434/chemrxiv-2022-0rvh2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Origin Invariant Molecular Orbital Decomposition of Optical Rotation

, Authors: Ty Balduf, Marco Caricato
Version undefined posted 06 December 2022
Posted
Dec 06, 2022
10.26434/chemrxiv-2022-dkzh5-v2
 
Category: Catalysis
,
Working Paper
, Title:

Detailed Insights into Lignin Stabilization and Carbohydrate Nature in H-transfer RCF: On the Role of Solvent Fractionation of Lignin Oil in Structural Profiling

, Authors: Raul Rinken, Dean Posthuma, Roberto Rinaldi
Version undefined posted 06 December 2022
Posted
Dec 06, 2022
10.26434/chemrxiv-2022-1zl87-v3
 
Category: Nanoscience
,
Working Paper
, Title:

Facet-Enhanced Dielectric Sensitivity in Plasmonic Metal Oxide Nanocubes

, Authors: Benjamin Roman, Sofia Shubert-Zuleta, Grant Shim, Victoria Kyveryga, Mohamed Faris, Delia Milliron
Version undefined posted 06 December 2022
Posted
Dec 06, 2022
10.26434/chemrxiv-2022-6pw5g
 
Category: Organic Chemistry
,
Working Paper
, Title:

The Topology of Molecules with Twelve Fused Phenyl Rings ([12]Circulenes): Rings, Infinitenes, and Möbius Infinitenes

, Authors: Steven Bachrach
Version undefined posted 06 December 2022
Posted
Dec 06, 2022
10.26434/chemrxiv-2022-nd0bs
 
Category: Physical Chemistry
,
Working Paper
, Title:

On the limitations of thermal atomic layer deposition of InN using ammonia

, Authors: Karl Rönnby, Henrik Pedersen, Lars Ojamäe
Version undefined posted 06 December 2022
Posted
Dec 06, 2022
10.26434/chemrxiv-2022-s9dvr
 
Category: Physical Chemistry
,
Working Paper
, Title:

One- and two- electron reductions in miniSOG and their implication in catalysis

, Authors: Oksana Azpitarte, Ane Zudaire, Xabier Lopez, Luca Salassa, Elena Formoso, Elixabete Rezabal
Version undefined posted 06 December 2022
Posted
Dec 06, 2022
10.26434/chemrxiv-2022-tbq57
 
Category: Materials Chemistry
,
Working Paper
, Title:

Molecular geometry and TADF photophysics: the strange case of DMAC-py-TRZ

, Authors: Ettore Crovini, Rama Dhali, Dianming Sun, Tomas Matulaitis, Thomas Comerford, Alexandra Slawin, Cristina Sissa, Francesco Azzolin, Francesco Di Maiolo, Anna Painelli, Eli Zysman-Colman
Version undefined posted 07 December 2022
Posted
Dec 07, 2022
10.26434/chemrxiv-2022-z8sll
 
Category: Materials Chemistry
,
Working Paper
, Title:

Topologically Engineering of π-Conjugated Macrocycles: Tunable Emissions and Photochemical Reactions

, Authors: Yi Liu, Yang Feng, Peng Lei, Xindong Liu, Xiaoqing Liu, Siqi Zhang, Bin Tu, Chen Chen, Qing-Dao Zeng, Lei Wang
Version undefined posted 07 December 2022
Posted
Dec 07, 2022
10.26434/chemrxiv-2022-qn64t
 
Category: Materials Science
,
Working Paper
, Title:

Efficient radioactive gas detection by porous metal-organic framework scintillating nanocrystals.

, Authors: Matteo Orfano, Jacopo Perego, Francesca Cova, Charl Bezuidenhout, Sergio Piva, Christophe Dujardin, Benoit Sabot, Sylvier Pierre, Pavlo Mai, Christophe Daniel, Silvia Bracco, Anna Vedda, Angiolina Comotti, Angelo Monguzzi
Version undefined posted 07 December 2022
Posted
Dec 07, 2022
10.26434/chemrxiv-2022-9vglj
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Pharmaceuticals account for a significant proportion of the extractable organic fluorine in municipal wastewater treatment plant sludge

, Authors: Kyra Spaan, Fredric Seilitz, Merle Plassmann, Cynthia de Wit, Jonathan Benskin
Version undefined posted 07 December 2022
Posted
Dec 07, 2022
10.26434/chemrxiv-2022-mjf7s
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Implementation of Real-Time TDDFT for Periodic Systems in the Open-Source PySCF Software Package

, Authors: Kota Hanasaki, Zulfikhar Ali, Min Choi, Mauro Del Ben, Bryan Wong
Version undefined posted 07 December 2022
Posted
Dec 07, 2022
10.26434/chemrxiv-2022-575bs
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

A Quantum-Mechanical Approach to Predicting Carcinogenic Potency of N-nitrosamine Impurities in Pharmaceuticals

, Authors: Jakub Kostal, Adelina Voutchkova-Kostal
Version undefined posted 07 December 2022
Posted
Dec 07, 2022
10.26434/chemrxiv-2022-hnzwn
 
Category: Catalysis
,
Working Paper
, Title:

High entropy alloy nanoparticle formation at low temperatures

, Authors: Rebecca Pittkowski, Christian M. Clausen, Qinyi Chen, Dragos Stoian, Wouter van Beek, Jan Bucher, Rahel L. Welten, Nicolas Schlegel, Jette K. Mathiesen, Tobias M. Nielsen, Asger W. Rosenkranz, Espen D. Bøjesen, Jan Rossmeisl, Kirsten M. Ø. Jensen, Matthias Arenz
Version undefined posted 07 December 2022
Posted
Dec 07, 2022
10.26434/chemrxiv-2022-khw4t
 
Category: Nanoscience
,
Working Paper
, Title:

Theoretical Studies of Silver Clusters

, Authors: Jennifer Yukna, Lichang Wang
Version undefined posted 07 December 2022
Posted
Dec 07, 2022
10.26434/chemrxiv-2022-qxd4p
 
Category: Physical Chemistry
,
Working Paper
, Title:

Neural Network Based ∆-Machine learning approach efficiently brings the DFT potential energy surface to the CCSD(T) quality: a case for the OH + CH3OH reaction

, Authors: Kaisheng Song, Jun Li
Version undefined posted 07 December 2022
Posted
Dec 07, 2022
10.26434/chemrxiv-2022-0lnsj-v2
 
Category: Theoretical and Computational Chemistry
,
Review
, Title:

Theoretical Advances in Polariton Chemistry and Molecular Cavity Quantum Electrodynamics

, Authors: Arkajit Mandal, Michael Taylor, Braden Weight, Eric Koessler, Xinyang Li, Pengfei Huo
Version undefined posted 07 December 2022
Posted
Dec 07, 2022
10.26434/chemrxiv-2022-g9lr7
 
Category: Catalysis
,
Working Paper
, Title:

Benchtop 19F nuclear magnetic resonance (NMR) spectroscopy provides mechanistic insight into the Biginelli condensation towards the chemical synthesis of novel trifluorinated dihydro- and tetrahydropyrimidinones as antiproliferative agents

, Authors: Rosie Chen, Pratyush Singh, Sarah Su, Selin Kocalar, Xina Wang, Neha Mandava, Srishti Venkatesan, Adrienne Ferguson, Aishi Rao, Emma Le, Casey Rojas, Edward Njoo
Version undefined posted 07 December 2022
Posted
Dec 07, 2022
10.26434/chemrxiv-2022-1371g-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Aromaticity-driven singlet-triplet inversions

, Authors: J. Terence Blaskovits, Marc H. Garner, Clemence Corminboeuf
Version undefined posted 08 December 2022
Posted
Dec 08, 2022
10.26434/chemrxiv-2022-ghmvg
 
Category: Materials Chemistry
,
Working Paper
, Title:

Boron-Based Chromophores As Effective Moieties In Optoelectronic Devices

, Authors: Pelin Ulukan, Antonio Monari, Saron Catak
Version undefined posted 08 December 2022
Posted
Dec 08, 2022
10.26434/chemrxiv-2022-ljwdt
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Organotitanium Complexes Supported by a Dianionic Pentadentate Ligand

, Authors: Warren Piers, Daniel Beh, Alejandro Cuellar De Lucio, Iker del Rosal, Laurent Maron, Denis Spasyuk, Benjamin Gelfand, Jian-Bin Li
Version undefined posted 08 December 2022
Posted
Dec 08, 2022
10.26434/chemrxiv-2022-c6s6g
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Copper reductase activity and free radical chemistry by cataract-associated human lens γ-crystallins

, Authors: Giovanni Palomino-Vizcaino, Jose A. Domínguez-Calva, Nils Schuth, Eduardo Martínez-Jurado, Oscar Rodríguez-Meza, Eugene Serebryany, Jonathan A. King, Thomas Kroll, Miguel Costas, Liliana Quintanar
Version undefined posted 08 December 2022
Posted
Dec 08, 2022
10.26434/chemrxiv-2022-3k5d5
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Central role of entropy in thermodynamics

, Authors: Mohsen Farshad
Version undefined posted 08 December 2022
Posted
Dec 08, 2022
10.26434/chemrxiv-2022-p3w88
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Degrees of freedom and emergent of force

, Authors: Mohsen Farshad
Version undefined posted 08 December 2022
Posted
Dec 08, 2022
10.26434/chemrxiv-2022-zzd8t
 
Category: Materials Science
,
Working Paper
, Title:

Understanding How Metal-Ligand Coordination Enables Solvent Free Ionic Conductivity in PDMS

, Authors: Xinyue Zhang, Jinyue Dai, Max Tepermeister, Jingjie Yeo, Meredith Silberstein
Version undefined posted 08 December 2022
Posted
Dec 08, 2022
10.26434/chemrxiv-2022-zm0kr
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Why does that molecule smell?

, Authors: Aditi Seshadri, Heta A. Gandhi, Geemi P. Wellawatte, Andrew D. White
Version undefined posted 08 December 2022
Posted
Dec 08, 2022
10.26434/chemrxiv-2022-vs838
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Interpretable machine learning on metabolomics data reveals biomarkers for Parkinson’s disease

, Authors: J. Diana Zhang, Chonghua Xue, Vijaya B. Kolachalama, William A. Donald
Version undefined posted 08 December 2022
Posted
Dec 08, 2022
10.26434/chemrxiv-2022-r7gjb
 
Category: Materials Science
,
Working Paper
, Title:

Paper Powered Pharmaceutical Manufacturing

, Authors: Josselyn Mata Calidonio, Jose Gomez-Marquez, Kimberly Hamad-Schifferli
Version undefined posted 08 December 2022
Posted
Dec 08, 2022
10.26434/chemrxiv-2022-81lj6
 
Category: Catalysis
,
Working Paper
, Title:

CO2 methanation with high-loading mesoporous Ni/SiO2 catalysts: toward high specific activity and new mechanistic insights

, Authors: Yingrui Zhao, Valentina Girelli, Ovidiu Ersen, Damien Debecker
Version undefined posted 08 December 2022
Posted
Dec 08, 2022
10.26434/chemrxiv-2022-mlnc8
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

A Detailed Chemical Kinetic Model for the Destruction of Per- and Polyfluoroalkyl Substances (PFAS): Pyrolysis and Incineration of Short-Chain Perfluorinated Carboxylic and Sulfonic Acids

, Authors: Milad Narimani, Yasir Khan, Gabriel da Silva
Version undefined posted 08 December 2022
Posted
Dec 08, 2022
10.26434/chemrxiv-2022-z9vq6
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Reducing Exact Two-Component Theory for NMR Couplings to a One-Component Approach: Efficiency and Accuracy

, Authors: Yannick J. Franzke
Version undefined posted 08 December 2022
Posted
Dec 08, 2022
10.26434/chemrxiv-2022-n0mjp
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Hydrophobic nanoconfinement enhances CO2 conversion to H2CO3

, Authors: Nabankur Dasgupta, Tuan Ho, Susan Rempe, Yifeng Wang
Version undefined posted 08 December 2022
Posted
Dec 08, 2022
10.26434/chemrxiv-2022-hbxg5
 
Category: Energy
,
Working Paper
, Title:

A 5V-class Cobalt-free Battery Cathode with High Loading Enabled by Dry Coating

, Authors: Weiliang Yao, Mehdi Chouchane, Weikang Li, Shuang Bai, Zhao Liu, Letian Li, Alexander X. Chen, Baharak Sayahpour, Ryosuke Shimizu, Ganesh Raghavendran, Yu-Ting Chen, Darren H.S. Tan, Bhagath Sreenarayanan, Crystal K. Waters, Allison Sichler, Benjamin Gould, Dennis J. Kountz, Darren J. Lipomi, Minghao Zhang, Ying Shirley Meng
Version undefined posted 08 December 2022
Posted
Dec 08, 2022
10.26434/chemrxiv-2022-nssm2
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Uncertainty-calibrated deep learning for rapid identification of reaction mechanisms

, Authors: Yan Liu, Yiming Mo, Youwei Cheng
Version undefined posted 08 December 2022
Posted
Dec 08, 2022
10.26434/chemrxiv-2022-gg647
 
Category: Materials Science
,
Working Paper
, Title:

Selective isolation of mono to quad layered 2D materials via sonication-based solution engineering

, Authors: Tatsuya Nakamoto, Keigo Matsuyama, Takeshi Yoshimura, Norifumi Fujimura, Daisuke Kiriya
Version undefined posted 08 December 2022
Posted
Dec 08, 2022
10.26434/chemrxiv-2022-lgp8l
 
Category: Catalysis
,
Working Paper
, Title:

1,3-Difunctionalization of Vinyl Diazo Esters Enabled by a Cobalt Catalyzed C-H Activation/Carbene Migratory Insertion: A One Pot Domino Approach in a Three Component Coupling

, Authors: Nandkishor Prakash Khot, Nitish Kumar Deo, Manmohan Kapur
Version undefined posted 08 December 2022
Posted
Dec 08, 2022
10.26434/chemrxiv-2022-1n6r9
 
Category: Physical Chemistry
,
Working Paper
, Title:

Experimental and computational investigation of benperidol and droperidol solid solutions in different crystal structures

, Authors: Kristaps Saršūns, Agris Bērziņš
Version undefined posted 08 December 2022
Posted
Dec 08, 2022
10.26434/chemrxiv-2022-hj8k0-v2
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Soot and charcoal as reservoirs of extracellular DNA

, Authors: Stanislav Jelavic, Lisbeth Garbrecht Thygesen, Valerie Magnin, Nathaniel Findling, Sascha Müller, Viktoriia Meklesh, Karina Krarup Sand
Version undefined posted 08 December 2022
Posted
Dec 08, 2022
10.26434/chemrxiv-2021-9pz8c-v5
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Differential contributions of distinct free radical peroxidation mechanisms to the induction of ferroptosis

, Authors: Quynh Do, Rutan Zhang, Gavin Hooper, Libin Xu
Version undefined posted 09 December 2022
Posted
Dec 09, 2022
10.26434/chemrxiv-2022-2s60l
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Lipid linked nucleoside triphosphates for enzymatic synthesis of hydrophobic oligonucleotides with enhanced membrane anchoring efficiency

, Authors: David Kodr, Erika Kuzmova, Radek Pohl, Tomas Kraus, Michal Hocek
Version undefined posted 09 December 2022
Posted
Dec 09, 2022
10.26434/chemrxiv-2022-nqqdn
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Assigning 1H Chemical Shifts in Paramagnetic Mono and Bimetallic Surface Sites using DFT: a Case Study on the Union Carbide Polymerization Catalyst

, Authors: Anna Giorgia Nobile, David Trummer, Zachariah J. Berkson, Michael Wörle, Christophe Copéret, Pierre-Adrien Payard
Version undefined posted 09 December 2022
Posted
Dec 09, 2022
10.26434/chemrxiv-2022-k5zdt
 
Category: Materials Science
,
Working Paper
, Title:

Unexpected quasi-axial conformer in thermally activated delayed fluorescence DMAC-TRZ. Demonstrating how to turn green OLEDs into blue.

, Authors: Kleitos Stavrou, Larissa Gomes Franca, Tobias Böhmer, Luka Duben, Christel Marian, Andrew Monkman
Version undefined posted 09 December 2022
Posted
Dec 09, 2022
10.26434/chemrxiv-2022-nmg78
 
Category: Organic Chemistry
,
Working Paper
, Title:

Dimerization/elimination of β-styrylmalonates under action of TiCl4

, Authors: Denis Borisov, Grigory Chermashentsev, Konstantin Potapov, Roman Novikov, Yury Tomilov
Version undefined posted 09 December 2022
Posted
Dec 09, 2022
10.26434/chemrxiv-2022-j6lxx
 
Category: Catalysis
,
Working Paper
, Title:

Enantioselective diversification of alkene radical anions

, Authors: Bin Zhang, Min Jiang, Zhi-Han Zhang, Ke Zhao, Wen-Yuan Qu, Wen-Jing Xiao, Jia-Rong Chen
Version undefined posted 09 December 2022
Posted
Dec 09, 2022
10.26434/chemrxiv-2022-qkd7j
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Antitumor Activity and Reductive Stress by Platinum(II) N-Heterocyclic Carbenes based on Guanosine

, Authors: Maria Inês P.S. Leitão, Maria Turos-Cabal, Ana Maria Sanchez-Sanchez, Clara Gomes, vanesa martin fernandez, Federico Herrera, Ana Petronilho
Version undefined posted 09 December 2022
Posted
Dec 09, 2022
10.26434/chemrxiv-2022-k8c22
 
Category: Nanoscience
,
Working Paper
, Title:

Deep Reactive Ion Etching of Cylindrical Nanopores in Silicon for Photonic Crystals

, Authors: Melissa J Goodwin, Cornelis A M Harteveld, Meint J de Boer, Willem L Vos
Version undefined posted 09 December 2022
Posted
Dec 09, 2022
10.26434/chemrxiv-2022-n3kvl
 
Category: Theoretical and Computational Chemistry
,
Review
, Title:

A Perspective on Explanations of Molecular Prediction Models

, Authors: Geemi P. Wellawatte, Heta A. Gandhi, Aditi Seshadri, Andrew D. White
Version undefined posted 09 December 2022
Posted
Dec 09, 2022
10.26434/chemrxiv-2022-qfv02
 
Category: Materials Chemistry
,
Working Paper
, Title:

A Comparison of Key Features in Melting Point Prediction Models for Quinones and Hydroquinones

, Authors: Devi Ganapathi, Wunmi Akinlemibola, Antonio Baclig, Emily Penn, William Chueh
Version undefined posted 09 December 2022
Posted
Dec 09, 2022
10.26434/chemrxiv-2022-kq456
 
Category: Organic Chemistry
,
Working Paper
, Title:

A machine learning approach to model interaction effects: development and application to alcohol deoxyfluorination

, Authors: Andrzej Zuranski, Shivaani Gandhi, Abigail Doyle
Version undefined posted 09 December 2022
Posted
Dec 09, 2022
10.26434/chemrxiv-2022-k6wft
 
Category: Materials Science
,
Working Paper
, Title:

Inkjet Printing of All Aqueous Inks to Flexible Microcapacitors for High-Energy Storage

, Authors: Junjin Che, Cécile Zakri, Maxime Bronchy, Isabelle Ly, Wilfrid Neri, Philippe Poulin, Jinkai Yuan
Version undefined posted 09 December 2022
Posted
Dec 09, 2022
10.26434/chemrxiv-2022-3nvmg
 
Category: Materials Chemistry
,
Working Paper
, Title:

Computational Material Database of Free-Standing 2D Perovskites

, Authors: Jack Yang, Sean Li
Version undefined posted 09 December 2022
Posted
Dec 09, 2022
10.26434/chemrxiv-2022-7wqj3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Using physical property surrogate models to perform multi-fidelity global optimization of force field parameters

, Authors: Owen Madin, Michael Shirts
Version undefined posted 09 December 2022
Posted
Dec 09, 2022
10.26434/chemrxiv-2022-7bmzv-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Photocatalytic Cross-Pinacol Coupling

, Authors: Shintaro Okumura, Teruki Takahashi, Kaoru Torii, Yasuhiro Uozumi
Version undefined posted 09 December 2022
Posted
Dec 09, 2022
10.26434/chemrxiv-2022-jpx09
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Scaffold Remodelling of Diazaspirotricycles Enables Synthesis of Diverse sp3-Rich Compounds With Distinct Phenotypic Effects

, Authors: Ephraim Okolo, Axel Pahl, Sonja Sievers, Christopher Pask, Adam Nelson, Stephen Marsden
Version undefined posted 09 December 2022
Posted
Dec 09, 2022
10.26434/chemrxiv-2022-d7kn9
 
Category: Physical Chemistry
,
Working Paper
, Title:

Optical tactile sensor using scattering inside sol–gel-derived flexible macroporous monoliths

, Authors: Gen Hayase
Version undefined posted 09 December 2022
Posted
Dec 09, 2022
10.26434/chemrxiv-2022-r5kct-v4
 
Category: Organic Chemistry
,
Working Paper
, Title:

Enantioselective molecular recognition in a flexible self-folding cavitand

, Authors: Rubén Álvarez-Yebra, Ricard López-Coll, Pere Galán-Masferrer, Agustí Lledó
Version undefined posted 09 December 2022
Posted
Dec 09, 2022
10.26434/chemrxiv-2022-tpf8w-v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Marine biogenic emissions of benzene and toluene and their contribution to secondary organic aerosols over the polar oceans

, Authors: Charel Wohl, Qinyi Li, Carlos A. Cuevas, Rafael P. Fernandez, Mingxi Yang, Alfonso Saiz-Lopez, Rafel Simó
Version undefined posted 09 December 2022
Posted
Dec 09, 2022
10.26434/chemrxiv-2022-27rp2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Structurally Simple Osmium(II) Polypyridyl Complexes as Photosensitizers for Photodynamic Therapy in the Near Infrared

, Authors: Asma Mani, Tao Feng, Albert Gandioso, Robin Vinck, Anna Notaro, Pierre Burckel, Bruno Saubaméa, Olivier Blacque, Kevin Cariou, Jamel-Eddine Belgaied, Hui Chao, Gilles Gasser
Version undefined posted 09 December 2022
Posted
Dec 09, 2022
10.26434/chemrxiv-2022-8gxvj
 
Category: Materials Chemistry
,
Working Paper
, Title:

Efficient circularly polarized electroluminescence from achiral luminescent materials

, Authors: Letian Xu, Hao Liu, Xiaoluo Peng, Pingchuan Shen, Ben Zhong Tang, Zujin Zhao
Version undefined posted 09 December 2022
Posted
Dec 09, 2022
10.26434/chemrxiv-2022-s8nnj
 
Category: Physical Chemistry
,
Working Paper
, Title:

New ionic liquids constructed on complexation of Aluminum chloride anhydrous and Chloroacetamide

, Authors: Bassam Hasan, Taghried Salman
Version undefined posted 12 December 2022
Posted
Dec 12, 2022
10.26434/chemrxiv-2022-nhnk6
 
Category: Energy
,
Working Paper
, Title:

Automated electrolyte formulation and coin cell assembly for high-throughput lithium-ion battery research

, Authors: Jackie T. Yik, Leiting Zhang, Jens Sjölund, Xu Hou, Per H. Svensson, Kristina Edström, Erik J. Berg
Version undefined posted 12 December 2022
Posted
Dec 12, 2022
10.26434/chemrxiv-2022-bstn2
 
Category: Polymer Science
,
Working Paper
, Title:

Tightly-Twisted One-Handed Helical Tubular Ladder Polymers with π-Electron-Rich Cylindrical Helical Cavities for Chromatographic Enantioseparation

, Authors: Wei Zheng, Kosuke Oki, Ranajit Saha, Yuh Hijikata, Eiji Yashima, Tomoyuki Ikai
Version undefined posted 12 December 2022
Posted
Dec 12, 2022
10.26434/chemrxiv-2022-2qnp0
 
Category: Catalysis
,
Working Paper
, Title:

Structure, mutagenesis and QM:MM modelling of 3-ketosteroid Δ1-dehydrogenase from Sterolibacterium denitrificans – the role of new putative membrane-associated domain and proton-relay system in catalysis

, Authors: Patrycja Wójcik, Michał Glanowski, Beata Mrugała, Magdalena Procner, Olga Zastawny, Monika Flejszar, Katarzyna Kurpiewska, Ewa Niedziałkowska, Wladek Minor, Maria Oszajca, Andrzej Bojarski, Agnieszka M. Wojtkiewicz, Maciej Szaleniec
Version undefined posted 12 December 2022
Posted
Dec 12, 2022
10.26434/chemrxiv-2022-b4tsf-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

The μ opioid receptor crystal structure with BU72 is a covalent adduct

, Authors: Thomas A. Munro
Version undefined posted 12 December 2022
Posted
Dec 12, 2022
10.26434/chemrxiv-2022-gbrqh-v4
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Assessment of chemistry knowledge in large language models that generate code

, Authors: Andrew D. White, Glen M. Hocky, Heta A. Gandhi, Mehrad Ansari, Sam Cox, Geemi P. Wellawatte, Subarna Sasmal, Ziyue Yang, Kangxin Liu, Yuvraj Singh, Willmor J. Peña Ccoa
Version undefined posted 12 December 2022
Posted
Dec 12, 2022
10.26434/chemrxiv-2022-3md3n-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

N-Metallocenyl Ynamides: Preparation, Reactivity and Synthesis of ansa[3]-Ferrocenylamides

, Authors: Capucine Mahe, Olivier Blacque, Gilles Gasser, Vincent Gandon, Kevin Cariou
Version undefined posted 12 December 2022
Posted
Dec 12, 2022
10.26434/chemrxiv-2022-3fh1t-v3
 
Category: Analytical Chemistry
,
Working Paper
, Title:

AI-assisted reaction impurity prediction and inverse structure elucidation

, Authors: Somesh Mohapatra, Daniel Griffin
Version undefined posted 12 December 2022
Posted
Dec 12, 2022
10.26434/chemrxiv-2022-20kq3
 
Category: Physical Chemistry
,
Working Paper
, Title:

Dynamic disorder, Strain and Sublimation of Crystalline Caged Hydrocarbons from First Principles

, Authors: Petr Tous, Ctirad Cervinka
Version undefined posted 12 December 2022
Posted
Dec 12, 2022
10.26434/chemrxiv-2022-dcgh5
 
Category: Catalysis
,
Working Paper
, Title:

Constructing four-membered heterocycles by cycloisomerization

, Authors: Ayami Osato, Takashi Fujihara, Hiroki Shigehisa
Version undefined posted 12 December 2022
Posted
Dec 12, 2022
10.26434/chemrxiv-2022-3pcgp
 
Category: Catalysis
,
Working Paper
, Title:

Water increases Faradaic selectivity of Li-mediated nitrogen reduction.

, Authors: Matthew Spry, Olivia Westhead, Romain Tort, Benjamin Moss, Yu Katayama, Magda Titirici, Ifan Stephens, Alexander Bagger
Version undefined posted 12 December 2022
Posted
Dec 12, 2022
10.26434/chemrxiv-2022-rr818
 
Category: Analytical Chemistry
,
Working Paper
, Title:

The electrochemical response of electrode-attached redox oligo-nucleotides is governed by low activation energy electron transfer kinetics

, Authors: Christophe Demaille, Nicolas Clément, Arnaud Chovin, Soo Hyeon Kim, Zhiyong Zheng
Version undefined posted 12 December 2022
Posted
Dec 12, 2022
10.26434/chemrxiv-2022-212hs
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Intercomparison of six national empirical models for PM2.5 air pollution in the contiguous US

, Authors: Matthew J. Bechle, Michelle L. Bell, Daniel L. Goldberg, Steve Hankey, Tianjun Lu, Albert A. Presto, Allen L. Robinson, Joel Schwartz, Liuhua Shi, Yang Zhang, Julian D. Marshall
Version undefined posted 12 December 2022
Posted
Dec 12, 2022
10.26434/chemrxiv-2022-57s56
 
Category: Energy
,
Working Paper
, Title:

A single-crystal copper (111) current collector for anode-free lithium batteries

, Authors: Min-Ho Kim, Dong Yeon Kim, Yunqing Li, Jeongwoo Seo, Juyoung Kim, Myeong Seon Kim, Minhyeok Kim, Taewon Kim, Ukhyun Jung, Sang-Wook Park, Rodney Ruoff, Dong-Hwa Seo, Sunghwan Jin, Hyun-Wook Lee
Version undefined posted 12 December 2022
Posted
Dec 12, 2022
10.26434/chemrxiv-2022-18jdz
 
Category: Materials Science
,
Working Paper
, Title:

Direct CO2 Activation and Conversion to Ethanol via Reactive Oxygen Species

, Authors: Alina Meindl, Mathias Senge
Version undefined posted 12 December 2022
Posted
Dec 12, 2022
10.26434/chemrxiv-2022-pq21j
 
Category: Organic Chemistry
,
Working Paper
, Title:

Facile Synthesis and Chiral Resolution of Expanded Helicenes with up to 35 cata-Fused Benzene Rings

, Authors: Gui-Fei Huo, Toshiya M. Fukunaga, Xudong Hou, Yi Han, Wei Fan, Shaofei Wu, Hiroyuki Isobe, Jishan Wu
Version undefined posted 12 December 2022
Posted
Dec 12, 2022
10.26434/chemrxiv-2022-vzpv2
 
Category: Energy
,
Working Paper
, Title:

Near-infrared photon upconversion and solar synthesis using lead-free nanocrystals

, Authors: Wenfei Liang, Chengming Nie, Jun Du, Yaoyao Han, Guohui Zhao, Fan Yang, Guijie Liang, Kaifeng Wu
Version undefined posted 12 December 2022
Posted
Dec 12, 2022
10.26434/chemrxiv-2022-1hnt6-v2
 
Category: Nanoscience
,
Working Paper
, Title:

Self-regulatory Enzyme-actuated Macroscale Patterning of ATP-loaded Nanoparticle

, Authors: Ekta Shandilya, Subhabrata Maiti
Version undefined posted 12 December 2022
Posted
Dec 12, 2022
10.26434/chemrxiv-2022-z0fr7
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Simultaneous Tracing of Protein Vicinal Dithiols in Live Cells Using an “Off-on” Fluorescent Probe

, Authors: Tongxia Jin, Luling Wu, Ti Jia, Rongrong Zhao, Chusen Huang, Mengfang Tang, Weiping Zhu, Yufang Xu, Tony James, Xuhong Qian
Version undefined posted 12 December 2022
Posted
Dec 12, 2022
10.26434/chemrxiv-2022-24hdp
 
Category: Polymer Science
,
Review
, Title:

Editing of Polymer Backbones

, Authors: Aleksandr Zhukhovitskiy, Rachael Ditzler, Andrew King, Sydney Towell, Maxim Ratushnyy
Version undefined posted 12 December 2022
Posted
Dec 12, 2022
10.26434/chemrxiv-2022-k7ftg
 
Category: Materials Chemistry
,
Working Paper
, Title:

A multiresponsive functional AIEgen for spatiotemporal pattern control and all-round information encryption

, Authors: Xinyuan He, Jianyu Zhang, Xinyue Liu, Zhuwei Jin, Jacky W. Y. Lam, Ben Zhong Tang
Version undefined posted 12 December 2022
Posted
Dec 12, 2022
10.26434/chemrxiv-2022-j5skl
 
Category: Organic Chemistry
,
Working Paper
, Title:

Computational Study of the Effect of π-Congestion on the Singlet Biradical Character and Stacked Antiaromaticity in Acene Dimers

, Authors: Yuta Makihara, Tomohiko Nishiuchi, Ryohei Kishi, Takashi Kubo
Version undefined posted 12 December 2022
Posted
Dec 12, 2022
10.26434/chemrxiv-2022-hzdjq
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Supramolecular chemistry of two new bis(1,2,3-triazolyl)pyridine macrocycles: metal complexation, self–assembly and anion binding

, Authors: Arthur David, Rosemary Goodwin, Nicholas White
Version undefined posted 12 December 2022
Posted
Dec 12, 2022
10.26434/chemrxiv-2022-r1txp
 
Category: Materials Science
,
Review
, Title:

Biochar for Shape Stabilized Phase-Change Materials

, Authors: Amelia Carolina Sparavigna
Version undefined posted 13 December 2022
Posted
Dec 13, 2022
10.26434/chemrxiv-2022-4nthj
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Molecular Modelling of Ionic Liquids: Perfluorinated Anionic Species with Enlarged Halogen Substitutions

, Authors: Zhaoxi Sun, Lei Zheng, Zuo-yuan Zhang, Yalong Cong, Jingjing Yang, Xiaohui Wang
Version undefined posted 13 December 2022
Posted
Dec 13, 2022
10.26434/chemrxiv-2022-qkwz5
 
Category: Nanoscience
,
Working Paper
, Title:

Modulating the lifetime of DNA motifs using visible light and small molecules

, Authors: Laura Wimberger, Felix Rizzuto, Jonathon Beves
Version undefined posted 13 December 2022
Posted
Dec 13, 2022
10.26434/chemrxiv-2022-q2413-v2
 
Category: Chemical Education
,
Working Paper
, Title:

Click to learn, learn to click: Undergraduate Synthetic Organic Chemistry experiments

, Authors: Alejandro Lopez-Ruiz, Mariano Ortega-Muñoz, Francisco Santoyo-Gonzalez, Alicia Megia-Fernandez
Version undefined posted 13 December 2022
Posted
Dec 13, 2022
10.26434/chemrxiv-2022-6x97c
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Exciton states of azobenzene aggregates: A first-principles study

, Authors: Evgenii Titov, Alkit Beqiraj
Version undefined posted 13 December 2022
Posted
Dec 13, 2022
10.26434/chemrxiv-2022-lh6s3
 
Category: Organic Chemistry
,
Working Paper
, Title:

Benzothienoiodolium Cations Doubly Bonded to Anions via Halogen-Chalcogen and Halogen-Hydrogen Supramolecular Synthons

, Authors: Irina Fedorova, Natalia Soldatova, Daniil Ivanov, Ksenia Nikiforova, Irina Aliyarova, Mekhman Yusubov, Peter Tolstoy, Rosa Gomila, Antonio Frontera, Vadim Kukushkin, Pavel Postnikov, Giuseppe Resnati
Version undefined posted 13 December 2022
Posted
Dec 13, 2022
10.26434/chemrxiv-2022-1fb3b
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Valence delocalization in ketenylidene bridged mixed-valence iron complexes

, Authors: Majed Fataftah, Brandon Mercado, Patrick Holland
Version undefined posted 13 December 2022
Posted
Dec 13, 2022
10.26434/chemrxiv-2022-xhdf1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Rapid Adsorption Enthalpy Surface Sampling (RAESS) to Characterize Nanoporous Materials

, Authors: Emmanuel Ren, François-Xavier Coudert
Version undefined posted 13 December 2022
Posted
Dec 13, 2022
10.26434/chemrxiv-2022-mczh4-v2
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Development of Adagrasib’s Commercial Manufacturing Route

, Authors: David Snead, Yonghong Gan, Thomas Scattolin, Dinesh Paymode, Michal Achmatowicz, Duane Rudisill, Ephraim Vidal, Tawfik Gharbaoui, Phil Roberts, Jianbo Yang, Zhangbing Shi, Wei Liu, Joshua Bolger, Zhen Qiao, Cheng-yi Chen
Version undefined posted 13 December 2022
Posted
Dec 13, 2022
10.26434/chemrxiv-2022-9b3s1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

tinyIFD: A High-throughput Binding Pose Refinement Workflow Through Induced-fit Ligand Docking

, Authors: Darren J. Hsu, Russell B. Davidson, Jens Glaser
Version undefined posted 13 December 2022
Posted
Dec 13, 2022
10.26434/chemrxiv-2022-7xq34
 
Category: Catalysis
,
Working Paper
, Title:

C—H Activation of Unbiased C(sp3)—H Bonds

, Authors: Rubén Miguélez, Nina Semleit, Carlos Rodríguez-Arias, Pavel Mykhailiuk, José M. González, Gebhard Haberhauer, Pablo Barrio
Version undefined posted 13 December 2022
Posted
Dec 13, 2022
10.26434/chemrxiv-2022-9twlq-v4
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

An aluminium imide as a transfer agent for the [NR]2- function via metathesis chemistry

, Authors: Andreas Heilmann, Petra Vasko, Jamie Hicks, Jose Goicoechea, Simon Aldridge
Version undefined posted 13 December 2022
Posted
Dec 13, 2022
10.26434/chemrxiv-2022-q2zxh
 
Category: Nanoscience
,
Working Paper
, Title:

How to Quantify Electrons in Plasmonic Colloidal Metal Oxide Nanocrystals

, Authors: Sofia Shubert-Zuleta, Bharat Tandon, Benjamin Roman, Xing Yee Gan, Delia Milliron
Version undefined posted 13 December 2022
Posted
Dec 13, 2022
10.26434/chemrxiv-2022-h010f
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Accounting for Solvation Correlation Effects on the Thermodynamics of Water Networks in Protein Cavities

, Authors: Emilia P. Barros, Benjamin Ries, Candide Champion, Salomé R. Rieder, Sereina Riniker
Version undefined posted 13 December 2022
Posted
Dec 13, 2022
10.26434/chemrxiv-2022-sx77x
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Theoretical studies of the interaction between silver and lipids present in HepG2 cells

, Authors: Pamela Ubaldo, Lichang Wang
Version undefined posted 13 December 2022
Posted
Dec 13, 2022
10.26434/chemrxiv-2022-d1qzf
 
Category: Materials Science
,
Working Paper
, Title:

Fully Wood-Based Transparent Plates with High Strength, Flame Self-Extinction, and Anisotropic Thermal Conduction

, Authors: Shun Ishioka, Noriyuki Isobe, Takayuki Hirano, Nobuhiro Matoba, Shuji Fujisawa, Tsuguyuki Saito
Version undefined posted 13 December 2022
Posted
Dec 13, 2022
10.26434/chemrxiv-2022-41zwx
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Molecular engineering to tune functionality: the case of Cl substituted [Fe(terpy)2]2+

, Authors: Mariann Papp, Tamás Keszthelyi, Andor Vancza, Éva G. Bajnóczi, Éva Kováts, Zoltán Németh, Csilla Bogdán, Gábor Bazsó, Tamás Rozgonyi, György Vankó
Version undefined posted 13 December 2022
Posted
Dec 13, 2022
10.26434/chemrxiv-2022-4645x
 
Category: Catalysis
,
Working Paper
, Title:

Oxy-reductive C-N bond formation via pulsed electrolysis

, Authors: Yuxuan Zhang, Hasan Al-Mahayni, Pedro Aguiar, Daniel Chartrand, Morgan McKee, Ali Seifitokaldani, Nikolay Kornienko
Version undefined posted 13 December 2022
Posted
Dec 13, 2022
10.26434/chemrxiv-2022-07rlk
 
Category: Organic Chemistry
,
Working Paper
, Title:

Selective removal of sulfate from water by precipitation with a rigid bis-amidinium compound

, Authors: Nikki Tzioumis, Duncan Cullen, Katrina Jolliffe, Nicholas White
Version undefined posted 13 December 2022
Posted
Dec 13, 2022
10.26434/chemrxiv-2022-9rppd
 
Category: Catalysis
,
Working Paper
, Title:

Enhancing Ru-Catalyzed Guerbet Reactivity for Biofuel Production from Ethanol

, Authors: Alex M. Davies, Benjamin M. Farris, Corey R. J. Stephenson, Nathaniel K. Szymczak
Version undefined posted 13 December 2022
Posted
Dec 13, 2022
10.26434/chemrxiv-2022-9tjx4
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Relativistic coupled-cluster study of SrF for low-energy precision tests of fundamental physics

, Authors: Kaushik Talukdar, Haimyapriya Buragohain, Malaya K. Nayak, Nayana Vaval, Sourav Pal
Version undefined posted 13 December 2022
Posted
Dec 13, 2022
10.26434/chemrxiv-2022-2hnf2
 
Category: Analytical Chemistry
,
Review
, Title:

CRISPR-based nucleic acid diagnostics for pathogens

, Authors: Hao Yang, Yong Zhang, Xucong Teng, Hongwei Hou, Ruijie Deng, Jinghong Li
Version undefined posted 13 December 2022
Posted
Dec 13, 2022
10.26434/chemrxiv-2022-sfrb3
 
Category: Agriculture and Food Chemistry
,
Review
, Title:

Sydnone imines as a new class of promising plant growth modulators and potential drought-protective phytoeffectors – a first experimental structure-activity-analysis overview

, Authors: Maria Cherevatskaya, Ilia Cherepanov, Natalia Kalganova, Andrej Frolov, Tatiana Bilova, Ludger A. Wessjohann, Sergey Moiseev
Version undefined posted 14 December 2022
Posted
Dec 14, 2022
10.26434/chemrxiv-2022-fwvhj
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Hydrogen Evolution on FTO-Supported Ptn Clusters: Ensemble of Hydride States Governs the Size Dependent Reactivity

, Authors: Zisheng Zhang, Tsugunosuke Masubuchi, Philippe Sautet, Scott L. Anderson, Anastassia N. Alexandrova
Version undefined posted 14 December 2022
Posted
Dec 14, 2022
10.26434/chemrxiv-2022-ssh9n
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Multimodal spectroscopy with chemometrics: Application to simulated forensic soil casework

, Authors: Talia Newland, Kari Pitts, Simon Lewis
Version undefined posted 14 December 2022
Posted
Dec 14, 2022
10.26434/chemrxiv-2022-00bqj
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Synthesis, characterization, and in vivo evaluation of the anticancer activity of a series of 5- and 6-(halomethyl)-2,2'-bipyridine rhenium tricarbonyl complexes.

, Authors: Sara Nasiri Sovari, Isabelle Kolly, Kevin Schindler, Ana Djuric, Tatjana Srdic-Rajic, Aurelien Crochet, Aleksandar Pavic, Fabio Zobi
Version undefined posted 14 December 2022
Posted
Dec 14, 2022
10.26434/chemrxiv-2022-xvsvg
 
Category: Nanoscience
,
Working Paper
, Title:

Regulation of the Liquid–liquid Phase-Separated Droplets of Biomacromolecules by Butterfly-Shaped Gold Nanomaterials

, Authors: Tomohiro Nobeyama, Koji Takata, Megumi Mori, Tatsuya Murakami, Kentaro Shiraki
Version undefined posted 14 December 2022
Posted
Dec 14, 2022
10.26434/chemrxiv-2022-mr4tk
 
Category: Polymer Science
,
Working Paper
, Title:

Carbodiimide Ring-opening Metathesis Polymerization

, Authors: J. Drake Johnson, Samuel Kaplan, Jozsef Toth, Zian Wang, Mitchell Maw, Sergei Sheiko, Aleksandr Zhukhovitskiy
Version undefined posted 14 December 2022
Posted
Dec 14, 2022
10.26434/chemrxiv-2022-md67l
 
Category: Physical Chemistry
,
Working Paper
, Title:

Cooperativity between sodium ions and water molecules facilitates lipid mobility in model cell membranes

, Authors: Madhurima Chattopadhyay, Emilia Krok, Hanna Orlikowska-Rzeznik, Lukasz Piatkowski
Version undefined posted 14 December 2022
Posted
Dec 14, 2022
10.26434/chemrxiv-2022-1sq2c
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Dinitrogen Binding and Functionalization in Low-Coordinate Alkynyliron Complexes

, Authors: Samuel Bhutto, Brandon Mercado, Patrick Holland
Version undefined posted 14 December 2022
Posted
Dec 14, 2022
10.26434/chemrxiv-2022-4k6tg
 
Category: Polymer Science
,
Working Paper
, Title:

Li+ Conduction in Glass-forming Single-ion Conducting Polymers with and without Ion Clusters Studied in the Impedance Frequency Regime

, Authors: Jiacheng Liu, Jennifer Schaefer
Version undefined posted 14 December 2022
Posted
Dec 14, 2022
10.26434/chemrxiv-2022-mhlff
 
Category: Materials Chemistry
,
Working Paper
, Title:

Strategy facilitating the transfer of zirconium-oxide nanotubes onto zirconia-based ceramic implants

, Authors: Swathi Naidu Vakamulla Raghu, Patrick Hartwich, Christian Pritzel, Manuela S Killian
Version undefined posted 14 December 2022
Posted
Dec 14, 2022
10.26434/chemrxiv-2022-npxws-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Quick Assembly of 1-Alkylidenyl-tetrahydroisoquinolines via a Catellani Reaction/NBS-Mediated Cyclization Sequence and Synthetic Applications

, Authors: Shihu Jia, Miao Bai, Siwei Zhou, Ruiqing Sheng, Hong-Gang Cheng, Qianghui Zhou
Version undefined posted 14 December 2022
Posted
Dec 14, 2022
10.26434/chemrxiv-2022-16j9z-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Facile synthesis and selected characteristics of two-dimensional material composed of iron sulfide and magnesium-based hydroxide layers (tochilinite)

, Authors: Yuri Mikhlin, Roman Borisov, Oleg Bayukov, Yuriy Knyazev, Sergey Zharkov, Sergey Vorobyev, Yevgeny Tomashevich, Maxim Likhatski, Anastasiya Ivaneeva, Anton Karacharov, Denis Karpov, Dmitriy Velikanov, Mikhail Rautskii, Dmitry Smolyakov, Anton Tarasov
Version undefined posted 14 December 2022
Posted
Dec 14, 2022
10.26434/chemrxiv-2022-f38js-v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Closed-loop automatic gradient design for liquid chromatography using Bayesian optimization

, Authors: Jim Boelrijk, Bernd Ensing, Patrick Forré, Bob Pirok
Version undefined posted 14 December 2022
Posted
Dec 14, 2022
10.26434/chemrxiv-2022-rbq49-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Ground truth explanation dataset for chemical property prediction on molecular graphs

, Authors: Eugen Hruska, Liang Zhao, Fang Liu
Version undefined posted 14 December 2022
Posted
Dec 14, 2022
10.26434/chemrxiv-2022-96slq-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Development of an improved reporter system for assessing the activity of programmable RNA regulators

, Authors: Riley Sinnott, Yang Cao, Bryan Dickinson
Version undefined posted 14 December 2022
Posted
Dec 14, 2022
10.26434/chemrxiv-2022-6qv3b
 
Category: Catalysis
,
Working Paper
, Title:

Trapping hydrogen: Confined catalysis for improved hydrogen borrowing selectivity

, Authors: Julio Terra, Jackson DeWolfe, Jesus Angel Valdez, Audrey Moores
Version undefined posted 14 December 2022
Posted
Dec 14, 2022
10.26434/chemrxiv-2022-24j10
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Quantum-chemical calculation of two-dimensional infrared spectra using localized-mode VSCF/VCI

, Authors: Julia Brüggemann, Mario Wolter, Christoph Jacob
Version undefined posted 14 December 2022
Posted
Dec 14, 2022
10.26434/chemrxiv-2022-w4g7b-v2
 
Category: Catalysis
,
Working Paper
, Title:

Synthetic access to a framework-stabilized and fully sulfided analogue of an Anderson polyoxometalate that is catalytically competent for reduction reactions

, Authors: Jiaxin Duan, Hafeera Shabbir, Zhihengyu Chen, Wentuan Bi, Qin Liu, Jingyi Sui, Luka Dordević, Samuel I. Stupp, Karena Chapman, Alex B. F. Martinson, Alice Li, Subhadip Goswami, Richard D. Schaller, Rachel Getman, Joseph T. Hupp
Version undefined posted 14 December 2022
Posted
Dec 14, 2022
10.26434/chemrxiv-2022-4rxz5-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Experimental and Theoretical Elucidation of SPAAC Kinetics for Strained Alkyne-Containing Cycloparaphenylenes

, Authors: Julia Fehr, Nathalie Myrthil, Anna Garrison, Tavis Price, Steven Lopez, Ramesh Jasti
Version undefined posted 14 December 2022
Posted
Dec 14, 2022
10.26434/chemrxiv-2022-j7hnd
 
Category: Physical Chemistry
,
Working Paper
, Title:

Crystallographic Study of Solvates and Solvate Hydrates of an Antibacterial Furazidin

, Authors: Liāna Orola, Anatoly Mishnev, Dmitrijs Stepanovs, Agris Bērziņš
Version undefined posted 14 December 2022
Posted
Dec 14, 2022
10.26434/chemrxiv-2022-rb0xk-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Satellite-transition double cross-polarization HETCOR under fast MAS

, Authors: Ivan Hung, Zhehong Gan
Version undefined posted 14 December 2022
Posted
Dec 14, 2022
10.26434/chemrxiv-2022-0pxb5
 
Category: Physical Chemistry
,
Working Paper
, Title:

Proton-Coupled Triplet-Triplet Energy Transfer: Carbon Monoxide Photorelease from Porphyrin-Flavonol Hybrids

, Authors: Andrea Ramundo, Jiri Janos, Lucie Muchova, Maria Srankova, Libor Vitek, Petr Slavicek, Petr Klán
Version undefined posted 14 December 2022
Posted
Dec 14, 2022
10.26434/chemrxiv-2022-b56l1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Iron(IV) Alkyl Hydrazido Complexes: Electronic Structure, Fe–C Bond Homolysis, and N–C Bond Forming Migration Reactions

, Authors: Samuel Bhutto, Sean McWilliams, Reagan Hooper, Brandon Mercado, Patrick Holland
Version undefined posted 14 December 2022
Posted
Dec 14, 2022
10.26434/chemrxiv-2022-55shl
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Post-Synthetic Cyano-Ferrate(II) Functionalization of the Metal–Organic Framework, NU-1000

, Authors: Chung-Wei Kung, Ken-ichi Otake, Riki J. Drout, Subhadip Goswami, Omar K. Farha, Joseph T. Hupp
Version undefined posted 14 December 2022
Posted
Dec 14, 2022
10.26434/chemrxiv-2022-v2zhp
 
Category: Catalysis
,
Working Paper
, Title:

A Long Journey to the Unknown Chemical Space: Synthesis of Ferrocene 1,3-Derivatives by Distal C-H Activation by a Template Approach

, Authors: Princi Gupta, Suchithra Madhavan, Manmohan Kapur
Version undefined posted 14 December 2022
Posted
Dec 14, 2022
10.26434/chemrxiv-2022-kl3v5
 
Category: Physical Chemistry
,
Working Paper
, Title:

Colorimetric transition pathway mapping in polydiacetylene by hyperspectral microscopy

, Authors: Jiali Chen, Jianlu Zheng, Yuge Hou, Kaori Sugihara
Version undefined posted 14 December 2022
Posted
Dec 14, 2022
10.26434/chemrxiv-2022-qzdbd
 
Category: Polymer Science
,
Working Paper
, Title:

Calculation of number-average functionality and gel-point for stepwise polymerization

, Authors: Hui Deng, Yan Han
Version undefined posted 14 December 2022
Posted
Dec 14, 2022
10.26434/chemrxiv-2022-23311
 
Category: Materials Chemistry
,
Working Paper
, Title:

Chemical insights on the formation of colloidal iridium nanoparticles from in situ X-ray total scattering: Influence of precursors and cations on the reaction pathway

, Authors: Jette K. Mathiesen, Jonathan Quinson, Sonja Blaseio, Emil T. S. Kjær, Alexandra Dworzak, Susan Cooper, Jack K. Pedersen, Baiyu Wang, Francesco Bizzotto, Johanna Schröder, Tiffany L. Kinnibrugh, Søren B. Simonsen, Luise Theil Kuhn, Jacob J. K. Kirkensgaard, Jan Rossmeisl, Mehtap Oezalsan, Matthias Arenz, Kirsten Marie Ørnsbjerg Jensen
Version undefined posted 15 December 2022
Posted
Dec 15, 2022
10.26434/chemrxiv-2022-m0f3f-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Efficient Ligand Discovery Using Sulfur(VI) Fluoride Reactive Fragments

, Authors: Arron Aatkar, Aini Vuorinen, Oliver Longfield, Katharine Gilbert, Rachel Peltier-Heap, Craig Wagner, Francesca Zappacosta, Katrin Rittinger, Chun-wa Chung, David House, Nicholas Tomkinson, Jacob Bush
Version undefined posted 15 December 2022
Posted
Dec 15, 2022
10.26434/chemrxiv-2022-6mt7k-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Neuroprotective and antibacterial effects of phlorotannins isolated from the cell walls of brown algae Fucus vesiculosus and Pelvetia canaliculata

, Authors: Darya Meshalkina, Elena Tsvetkova, Anastasia Orlova, Renata Islamova, Elana Kysil, Maria Grashina, Daria Gorbach, Vladimir Babakov, Antonio Francioso, Luciana Mosca, Elena Tarakhovskaya, Andrej Frolov
Version undefined posted 15 December 2022
Posted
Dec 15, 2022
10.26434/chemrxiv-2022-24xg3
 
Category: Materials Chemistry
,
Working Paper
, Title:

Fluorescence Lifetime Control of NV Centers in Nanodiamonds for Long-Term Information Storage

, Authors: Christian Laube, Robert Temme, Andrea Prager, Jan Griebel, Wolfgang Knolle, Bernd Abel
Version undefined posted 15 December 2022
Posted
Dec 15, 2022
10.26434/chemrxiv-2022-kjq9z
 
Category: Chemical Education
,
Working Paper
, Title:

A Simple Method for Teaching Bragg’s Law in an Undergraduate Teaching Laboratory with the use of Metal–Organic Frameworks

, Authors: Zvart Ajoyan, Christopher Copeman, Hudson A. Bicalho, Jean-Louis Do, Tiffany Te, Jennifer Romero, Ashlee J. Howarth
Version undefined posted 15 December 2022
Posted
Dec 15, 2022
10.26434/chemrxiv-2022-j2hqw
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Atherosclerotic-derived endothelial cell response conducted by titanium oxide nanotubes

, Authors: Ernesto Beltran-Partida, Benjamin Valdez-Salas, Martha García-López Portillo, Claudia Gutierrez-Perez, Sandra Castillo-Uribe, Jorge Salvador-Carlos, José Alcocer-Cañez, Nelson Cheng
Version undefined posted 15 December 2022
Posted
Dec 15, 2022
10.26434/chemrxiv-2022-1v6rk
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Deciphering the antioxidative role of p53 against H2O2-induced DNA damage using ion mobility mass spectrometry

, Authors: Manuel David Peris-Díaz, Artur Krężel, Perdita Barran
Version undefined posted 15 December 2022
Posted
Dec 15, 2022
10.26434/chemrxiv-2022-f6mjt
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Rationalizing aggregate structures with orbital contributions to the exchange-repulsion energy

, Authors: Johannes Henrichsmeyer, Michael Thelen, Marc Bröckel, Mariam Fadel, Stefan Behnle, Majda Sekkal Rahal, Reinhold Fink
Version undefined posted 15 December 2022
Posted
Dec 15, 2022
10.26434/chemrxiv-2022-l60b2
 
Category: Chemical Education
,
Working Paper
, Title:

Large interactive touchscreens as an opportunity for synchronous hybrid teaching during COVID-19 pandemic and beyond

, Authors: Pierre-Edouard Danjou, Saâd Bouhsina, Sylvain Billet, Francine Cazier-Dennin
Version undefined posted 15 December 2022
Posted
Dec 15, 2022
10.26434/chemrxiv-2022-k7n1b-v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Streamlined Data Processing for Determination of Kd with "Accurate Constant via Transient Incomplete Separation" (ACTIS)

, Authors: Jean-Luc Rukundo, Jessica Latimer, Shiv Jain, Sven Kochmann, Sergey N. Krylov
Version undefined posted 15 December 2022
Posted
Dec 15, 2022
10.26434/chemrxiv-2022-ct450
 
Category: Materials Chemistry
,
Working Paper
, Title:

Direct C-H arylation of dithiophene-tetrathiafulvalene: tuneable electronic structure and 2D self-assembled molecular networks at the solid/liquid interface

, Authors: Catarina Ribeiro, Gonçalo Valente, Miguel Espinosa, Rafaela A. L. Silva, Dulce Belo, Sara Gil-Guerrero, Nicolás Arisnabarreta, Kunal Mali, Steven De Feyter, Manuel Melle-Franco, Manuel Souto
Version undefined posted 15 December 2022
Posted
Dec 15, 2022
10.26434/chemrxiv-2022-t8r01
 
Category: Organic Chemistry
,
Working Paper
, Title:

Visible Light-Induced Coupling of Carboxylic Acids with Alcohols and Amines

, Authors: Karl Scheidt, Qiupeng Peng, Osvaldo Gutierrez, Achyut Gogoi, Angel Rentería-Gómez
Version undefined posted 15 December 2022
Posted
Dec 15, 2022
10.26434/chemrxiv-2022-j7hg1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Release systems based on self-assembling RADA16-I hydrogels with a signal sequence which improves wound healing processes

, Authors: Sylwia Rodziewicz-Motowidło, Maria Dzierżyńska, Justyna Sawicka, Milena Deptuła, Paweł Sosnowski, Piotr Sass, Barbara Peplińska, Zuzanna Pietralik-Molińska, Martyna Fularczyk, Franciszek Kasprzykowski, Jacek Zieliński, Stefan Jurga, Maciej Kozak, Paweł Sachadyn, Michał Pikuła
Version undefined posted 15 December 2022
Posted
Dec 15, 2022
10.26434/chemrxiv-2022-6r17v
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

A “non-magnetic” triplet bismuthinidene enabled by relativity

, Authors: Yue Pang, Nils Nöthling, Markus Leutzsch, Liqun Kang, Eckhard Bill, Maurice van Gastel, Edward Reijerse, Richard Goddard, Lucas Wagner, Daniel SantaLucia, Serena DeBeer, Frank Neese, Josep Cornella
Version undefined posted 15 December 2022
Posted
Dec 15, 2022
10.26434/chemrxiv-2022-d3jl7
 
Category: Physical Chemistry
,
Working Paper
, Title:

Interface Dielectric Constant of Water at the Surface of a Spherical Solute

, Authors: Mohammadhasan Dinpajooh, Dmitry Matyushov
Version undefined posted 15 December 2022
Posted
Dec 15, 2022
10.26434/chemrxiv-2022-2mdnv
 
Category: Polymer Science
,
Working Paper
, Title:

Biorenewable Circularity in Polydiketoenamine Plastics

, Authors: Jeremy Demarteau, Benjamin Cousineau, Zilong Wang, Baishakhi Bose, Seokjung Cheong, Guangxu Lan, Nawa Baral, Simon Teat, Corinne Scown, Jay Keasling, Brett Helms
Version undefined posted 15 December 2022
Posted
Dec 15, 2022
10.26434/chemrxiv-2022-3j68j
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Automated Parameterization of Coarse-Grained Polyethylenimine Under Martini Framework

, Authors: Subhamoy Mahajan, Tian Tang
Version undefined posted 15 December 2022
Posted
Dec 15, 2022
10.26434/chemrxiv-2022-1fp1v
 
Category: Materials Chemistry
,
Working Paper
, Title:

Computational study of H2O adsorption and hydrolysis on (ZnO)3 nanoclusters deposited on graphene and graphene oxides

, Authors: Duwage Perera, Jayendran Rasaiah
Version undefined posted 15 December 2022
Posted
Dec 15, 2022
10.26434/chemrxiv-2022-jjgl5
 
Category: Materials Science
,
Working Paper
, Title:

Selective laser spectroscopy of the bixbyite-type yttrium scandate doped by rare-earth ions

, Authors: Elena Dobretsova, Olimkhon Alimov, Sergey Rusanov, Vladimir Tsvetkov
Version undefined posted 15 December 2022
Posted
Dec 15, 2022
10.26434/chemrxiv-2022-vd4ks
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Gaussian Process Regression (GPR) Method for the Prediction of Rate Coefficients of Gas-phase Reactions in Chemical Ionization Mass Spectrometry

, Authors: MANJEET BHATIA
Version undefined posted 15 December 2022
Posted
Dec 15, 2022
10.26434/chemrxiv-2022-xb3h9
 
Category: Catalysis
,
Working Paper
, Title:

The winning team reached the terra incognita: Enantioselective synthesis of ferrocene 1,3-derivatives via distal C-H activation by Pd(II)/norbornene cooperative catalysis

, Authors: Princi Gupta, Prakash Chandra Tiwari, Suchithra Madhavan, Manmohan Kapur
Version undefined posted 16 December 2022
Posted
Dec 16, 2022
10.26434/chemrxiv-2022-zc2vv
 
Category: Biological and Medicinal Chemistry
,
Review
, Title:

Chemical RNA Crosslinking: Mechanisms, Computational Analysis and Biological Applications

, Authors: Willem Velema, Zhipeng Lu
Version undefined posted 16 December 2022
Posted
Dec 16, 2022
10.26434/chemrxiv-2022-mm62h
 
Category: Materials Science
,
Working Paper
, Title:

Understanding the emergence of the boson peak in molecular glasses

, Authors: Mario González-Jiménez, Trent Barnard, Ben Russell, Nikita Tukachev, Uroš Javornik, Laure-Anne Hayes, Andrew Farrell, Sarah Guinane, Hans Senn, Andrew Smith, Martin Wilding, Gregor Mali, Motohiro Nakano, Yuji Miyazaki, Paul McMillan, Gabriele Sosso, Klaas Wynne
Version undefined posted 16 December 2022
Posted
Dec 16, 2022
10.26434/chemrxiv-2022-25q9h-v4
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Graph neural networks for prediction of protein isoelectric points

, Authors: Tom Brenner
Version undefined posted 16 December 2022
Posted
Dec 16, 2022
10.26434/chemrxiv-2022-3vq76-v2
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Process-informed adsorbent design guidelines for direct air capture

, Authors: John Young, Fergus Mcilwaine, Berend Smit, Susana Garcia, Mijndert van der Spek
Version undefined posted 16 December 2022
Posted
Dec 16, 2022
10.26434/chemrxiv-2022-gn7r2-v2
 
Category: Catalysis
,
Working Paper
, Title:

Sustainable ammonia synthesis from nitrogen wet with sea water vapor by single-step plasma catalysis

, Authors: Hoang M. Nguyen, FNU Gorky, Shelby R. Guthrie, Maria L. Carreon
Version undefined posted 16 December 2022
Posted
Dec 16, 2022
10.26434/chemrxiv-2022-lrsx1-v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

An Analytical Platform for Near Real-Time Drug Landscape Monitoring using Paraphernalia Residues

, Authors: Meghan G Appley, Elizabeth L Robinson, Allison Thomson, Erin Russell, Edward Sisco
Version undefined posted 16 December 2022
Posted
Dec 16, 2022
10.26434/chemrxiv-2022-bd64n
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Low bandgap high entropy alloy for visible light-assisted photocatalytic degradation of pharmaceutically active compounds

, Authors: Chandra Sekhar Tiwary, Shubhasikha Das, M Sanajy, Abhay Raj Singh Gautam, Rakesh Behera, Shamik Chowdhury
Version undefined posted 16 December 2022
Posted
Dec 16, 2022
10.26434/chemrxiv-2022-x3zhz
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Computational evolution of new catalysts for the Morita–Baylis–Hillman reaction

, Authors: Julius Seumer, Jonathan Kirschner Solberg Hansen, Mogens Brøndsted Nielsen, Jan H. Jensen
Version undefined posted 16 December 2022
Posted
Dec 16, 2022
10.26434/chemrxiv-2022-ngwvt-v3
 
Category: Organic Chemistry
,
Working Paper
, Title:

Intramolecular Buchwald-Hartwig N-Arylation of Bicyclic Hydrazines: Practical Access to Spiro[indoline-2,3'-piperidines]

, Authors: Claire Fleurisson, Nessrine Graidia, Yann Foricher, Erica Benedetti, Laurent Micouin
Version undefined posted 16 December 2022
Posted
Dec 16, 2022
10.26434/chemrxiv-2022-rqsqc
 
Category: Physical Chemistry
,
Working Paper
, Title:

Bulk-like Vibrational Coupling of Surface Water Revealed by Sum-Frequency Generation Spectroscopy

, Authors: Kuo-Yang Chiang, Xiaoqing Yu, Chun-Chieh Yu, Takakazu Seki, Shumei Sun, Mischa Bonn, Yuki Nagata
Version undefined posted 16 December 2022
Posted
Dec 16, 2022
10.26434/chemrxiv-2022-xnwbq
 
Category: Organic Chemistry
,
Working Paper
, Title:

Mechanochemical Desymmetrization of Unbiased Bis- and Tris-alkynes to Access 3,5-Isoxazoles-Alkyne Adducts and Unsymmetrical Bis-3,5-isoxazoles

, Authors: Rafael A. Hernandez R., Irini Trakakis, Jean-Louis Do, Louis A. Cuccia, Tomislav Friščić, Pat Forgione
Version undefined posted 16 December 2022
Posted
Dec 16, 2022
10.26434/chemrxiv-2022-dpsx9
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Methods for Non-Destructive, High Precision Mass/Charge Determination for Single, Trapped, GigaDalton Nanoparticles

, Authors: David M. Bell, Collin R. Howder, Bryan A. Long, Scott Anderson
Version undefined posted 16 December 2022
Posted
Dec 16, 2022
10.26434/chemrxiv-2022-1n56p
 
Category: Organic Chemistry
,
Working Paper
, Title:

SNAr Regioselectivity Predictions: Machine Learning Trigger-ing DFT Reaction Modeling through Statistical Threshold

, Authors: Yanfei Guan, Taegyo Lee, Ke Wang, Shu Yu, J.Christopher McWilliams
Version undefined posted 16 December 2022
Posted
Dec 16, 2022
10.26434/chemrxiv-2022-504v2
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Monoanionic Quasi-Imido Ligands Based on 1-Methyl-4-Iminopyridine and Complexes with the Main Group Elements Mg, Al and Zn.

, Authors: Volodymyr Semeniuchenko, Samuel Johnson
Version undefined posted 16 December 2022
Posted
Dec 16, 2022
10.26434/chemrxiv-2022-2h6v6
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

A Comprehensive Empirical–Computational Study of Diverse Het-eroarene Stacking under Physiological Conditions

, Authors: Stacie Canan, Takaya Togo, Linh Tram, Laura Denton, Xochina ElHilali-Pollard, Jun Gu, Jinglei Jiang, Chenglei Liu, Yan Zhao, Yanlong Zhao, Yingzhe Zheng, Yunping Zheng, Jingjing Yang, Michelle Arkin, Panpan Fan, Deqian Sun, Steven Wheeler, Adam Renslo
Version undefined posted 16 December 2022
Posted
Dec 16, 2022
10.26434/chemrxiv-2022-359ch
 
Category: Organic Chemistry
,
Working Paper
, Title:

Challenges in the direct detection of chirality-induced spin selectivity: investigation of foldamer-based donor/acceptor dyads

, Authors: Alberto Privitera, Davide Faccio, Demetra Giuri, Damiano Genovese, Francesco Tassinari, Liviana Mummolo, Mario Chiesa, Claudio Fontanesi, Enrico Salvadori, Andrea Cornia, Claudia Tomasini, Roberta Sessoli
Version undefined posted 16 December 2022
Posted
Dec 16, 2022
10.26434/chemrxiv-2022-dx58w
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

A simplified Bixon-Jortner-Plotnikov method for fast calculation of radiationless transfer rates in symmetric molecules

, Authors: Arthur I. Martynov, Aleksandr S. Belov, Vladimir K. Nevolin
Version undefined posted 16 December 2022
Posted
Dec 16, 2022
10.26434/chemrxiv-2022-hwzmg
 
Category: Catalysis
,
Working Paper
, Title:

Harnessing Supported Gold Nanoparticle as a Single-Electron Transfer Catalyst for Decarboxylative Cross-Coupling

, Authors: Hiroki Miura, Kaede Ameyama, Tetsuya Shishido
Version undefined posted 16 December 2022
Posted
Dec 16, 2022
10.26434/chemrxiv-2022-rwwb5
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

A biomimetic approach to promote cellular uptake and enhance photoacoustic properties of tumor-seeking dyes

, Authors: Amanda East, Michael Lee, Chang Jiang, Qasim Sikander, Jefferson Chan
Version undefined posted 16 December 2022
Posted
Dec 16, 2022
10.26434/chemrxiv-2022-n21z9
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Genome Mining for Unknown-Unknown Natural Products

, Authors: Danielle Yee, Kanji Niwa, Bruno Perlatti, Mengbin Chen, Yuqing Li, Yi Tang
Version undefined posted 16 December 2022
Posted
Dec 16, 2022
10.26434/chemrxiv-2022-7wq6p
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Simulation of two-dimensional infrared Raman spectroscopy with application to proteins

, Authors: Carleen D. N. van Hengel, Kim E. van Adrichem, Thomas L. C. Jansen
Version undefined posted 16 December 2022
Posted
Dec 16, 2022
10.26434/chemrxiv-2022-8n0f0
 
Category: Agriculture and Food Chemistry
,
Review
, Title:

Sustainable Fertilizers: Current Publication Landscape and Challenges

, Authors: Lisa Babcock-Jackson, Tatyana Konovalova, Jeremy Krogman, Robert Bird, Leilani Lotti Diaz
Version undefined posted 19 December 2022
Posted
Dec 19, 2022
10.26434/chemrxiv-2022-fxnlc
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Quantitative, room‐temperature, solvent-free mechanochemical oxidation of elemental gold into organosoluble gold salts

, Authors: Jean-Louis Do, Thomas Auvray, Cameron Lennox, Hatem Titi, Louis Cuccia, Tomislav Friscic
Version undefined posted 19 December 2022
Posted
Dec 19, 2022
10.26434/chemrxiv-2022-800px
 
Category: Physical Chemistry
,
Working Paper
, Title:

On the role charge ordering in the dynamics of cluster formation in associated liquids

, Authors: Bernarda Lovrincevic, Martina Pozar, Ivo Jukic, Aurélien PERERA
Version undefined posted 19 December 2022
Posted
Dec 19, 2022
10.26434/chemrxiv-2022-hz6cb
 
Category: Materials Chemistry
,
Working Paper
, Title:

Green and Potent: A Waste-Free and Skin-Compatible CuI Coating on Flexible Substrates with Rapid Antiviral and Antimicrobial Kinetics

, Authors: Adrielle Xianwen Chen, Huan Yi Lau, Jye Yng Teo, Yanming Wang, Darryl Zhi Yong Choong, He-Kuan Luo, Yi Yan Yang, Ning Li
Version undefined posted 19 December 2022
Posted
Dec 19, 2022
10.26434/chemrxiv-2022-l6d45-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

A convergent fragment coupling strategy to access quaternary stereogenic centers

, Authors: Jeff Kerkovius, Alice Wong, Victor Mak, Sarah Reisman
Version undefined posted 19 December 2022
Posted
Dec 19, 2022
10.26434/chemrxiv-2022-8pn7l
 
Category: Energy
,
Review
, Title:

Tuning Material Properties of Alkaline Anion Exchange Membranes Through Crosslinking: A Review of Synthetic Strategies and Property Relationships

, Authors: Auston L. Clemens, Buddhinie S. Jayathilake, John J. Karnes, Johanna J. Schwartz, Sarah E. Baker, Eric B. Duoss, James S. Oakdale
Version undefined posted 19 December 2022
Posted
Dec 19, 2022
10.26434/chemrxiv-2022-r66h5
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Alchemical osmostat for MC simulation: Sampling aqueous electrolyte solution in open systems

, Authors: Ambroise De Izarra, François-Xavier Coudert, Alain Fuchs, Anne Boutin
Version undefined posted 19 December 2022
Posted
Dec 19, 2022
10.26434/chemrxiv-2022-mxd0c-v2
 
Category: Nanoscience
,
Working Paper
, Title:

Scalable High Tensile Modulus Composite Laminates Using Carbon Nanotube Yarns

, Authors: Cecil Evers, Britannia Vondrasek, Claire Jolowsky, Jin Gyu Park, Michael Czabaj, Bailee Ku, Kaylee Thagard, Gregory Odegard, Zhiyong Liang
Version undefined posted 19 December 2022
Posted
Dec 19, 2022
10.26434/chemrxiv-2022-6fcwk
 
Category: Nanoscience
,
Working Paper
, Title:

Sedimentation of colloidal nanoparticles in fluids: efficient and robust numerical evaluation of analytic solutions of the Mason-Weaver equation

, Authors: Lancelot Barthe, Martinus H. V. Werts
Version undefined posted 19 December 2022
Posted
Dec 19, 2022
10.26434/chemrxiv-2022-91vrq
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Can We Quickly Learn to “Translate” Bioactive Molecules with Transformer Models?

, Authors: Emma Tysinger, Brajesh Rai, Anton Sinitskiy
Version undefined posted 19 December 2022
Posted
Dec 19, 2022
10.26434/chemrxiv-2022-gln27
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Ligation-Dependent Cas14a1-Activated Biosensor for One-pot Pathogenic Diagnostic

, Authors: Xiao Tan, Xiufen Yang, Yuefeng Qiao, Yangdao Wei, Wenkai Shang, Huiying Cai, Xidan Luo, Hongwei Hou, Fengge Song, Yi Wan, Jinghong Li
Version undefined posted 20 December 2022
Posted
Dec 20, 2022
10.26434/chemrxiv-2022-hjxh0
 
Category: Nanoscience
,
Working Paper
, Title:

An outer membrane-inspired polymer coating protects and endows E. coli with novel functionalities

, Authors: Andrea Belluati, Iain Harley, Ingo Lieberwirth, Nico Bruns
Version undefined posted 20 December 2022
Posted
Dec 20, 2022
10.26434/chemrxiv-2022-njntj
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Phase Behaviour of Alkyl Ethoxylate Surfactants in a Dissipative Particle Dynamics Model

, Authors: Richard Anderson, David Gunn, Tseden Taddese, Ennio Lavagnini, Patrick Warren, David Bray
Version undefined posted 20 December 2022
Posted
Dec 20, 2022
10.26434/chemrxiv-2022-g304d
 
Category: Energy
,
Working Paper
, Title:

Laplace inverted pulsed EPR relaxation to study contact between active material and carbon black in Li-organic battery cathodes

, Authors: Davis Thomas Daniel, Conrad Szczuka, Peter Jakes, Rüdiger-A. Eichel, Josef Granwehr
Version undefined posted 20 December 2022
Posted
Dec 20, 2022
10.26434/chemrxiv-2022-b59w1
 
Category: Catalysis
,
Working Paper
, Title:

Poly(Heptazine Imide) Ligand Exchange Enables Remarkable Low Catalyst Loadings in Heterogeneous Metallaphotocatalysis

, Authors: Liuzhuang Xing, Qian Yang, Chen Zhu, Yilian Bai, Yurong Tang, Magnus Rueping, Yunfei Cai
Version undefined posted 20 December 2022
Posted
Dec 20, 2022
10.26434/chemrxiv-2022-j051p
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Systematic construction of progressively larger capsules from a 5-fold linking subcomponent

, Authors: Kai Wu, Tanya K. Ronson, Pingru Su, Zhi Chen, Leonard Goh, Andrew W. Heard, Xiaopeng Li, Fabian Klautzsch, Christoph A. Schalley, Mladen Vinković, Jonathan R. Nitschke
Version undefined posted 20 December 2022
Posted
Dec 20, 2022
10.26434/chemrxiv-2022-p836x
 
Category: Organic Chemistry
,
Working Paper
, Title:

Benzylic C-H Arylation with Dicyanoarenes via Convergent Paired-Electrolysis

, Authors: Shanyu Tang, Guillaume Vincent
Version undefined posted 20 December 2022
Posted
Dec 20, 2022
10.26434/chemrxiv-2022-vgr23
 
Category: Organic Chemistry
,
Working Paper
, Title:

A Diazaborine-Based Fluorescent Probe Tracks Endogenously Produced Peroxynitrite in Live Cells

, Authors: Jack Haggett, Dylan Domaille
Version undefined posted 20 December 2022
Posted
Dec 20, 2022
10.26434/chemrxiv-2022-3c4ht
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Recycling of All-Solid-State Li-ion Batteries: A Case Study of the Separation of Individual Components Within a System Composed of LTO, LLZTO, and NMC

, Authors: Aamir Iqbal Waidha, Amila Salihovic, Martine Jacob, Vanita Vanita, Burak Aktekin, Kristina Brix, Kerstin Wissel, Ralf Kautenburger, Juergen Janek, Wolfgang Ensinger, Oliver Clemens
Version undefined posted 20 December 2022
Posted
Dec 20, 2022
10.26434/chemrxiv-2022-5x1fv
 
Category: Materials Chemistry
,
Working Paper
, Title:

Reconsidering Anode Materials for Fluoride-Ion Batteries – The Unexpected Roles of Carbide Formation

, Authors: Oliver Clemens, Don McTaggart, Scott C. Warren
Version undefined posted 20 December 2022
Posted
Dec 20, 2022
10.26434/chemrxiv-2022-fww5l
 
Category: Energy
,
Working Paper
, Title:

On the key role of electrolyte-electrode van der Waals interactions in the simulation of ionic liquids-based supercapacitors

, Authors: Camille Bacon, Alessandra Serva, Celine Merlet, Patrice Simon, Mathieu Salanne
Version undefined posted 20 December 2022
Posted
Dec 20, 2022
10.26434/chemrxiv-2022-v2sm6
 
Category: Materials Chemistry
,
Working Paper
, Title:

Solvent-free synthesis of zeolites: new insights into the mechanism and non-mechanochemical route

, Authors: Shadi Al-Nahari, Danielle Laurencin, Bruno Alonso
Version undefined posted 20 December 2022
Posted
Dec 20, 2022
10.26434/chemrxiv-2022-k9fs9
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Biodegradable Polyphosphoester Micelles Act as Both Background-free 31P Magnetic Resonance Imaging Agents and Drug Nanocarriers

, Authors: Olga Koshkina, Timo Rheinberger, Vera Flocke, Anton Windfelder, Pascal Bouvain, Naomi M. Hamelmann, Jos M.J. Paulusse, Hubert Hubert Gojzewski, Ulrich Flögel, Frederik Wurm
Version undefined posted 20 December 2022
Posted
Dec 20, 2022
10.26434/chemrxiv-2022-nxhd6
 
Category: Organic Chemistry
,
Working Paper
, Title:

Substituent and Solvent Effect Studies of N-Alkenylnitrone 4π-Electrocyclizations

, Authors: Laura Alonso, Michael Shevlin, Abdullah Alshreimi, Tyler Reidl, Donald Wink, Laura Anderson
Version undefined posted 20 December 2022
Posted
Dec 20, 2022
10.26434/chemrxiv-2022-bq3vw
 
Category: Materials Chemistry
,
Working Paper
, Title:

3D Quantification of Elemental Gradients within Heterostructured Particles of Battery Cathodes

, Authors: Eva Allen, Youngho Shin, William Judge, Mark Wolfman, Vincent De Andrade, Stephanie Cologna, Jordi Cabana
Version undefined posted 20 December 2022
Posted
Dec 20, 2022
10.26434/chemrxiv-2022-k31gr
 
Category: Physical Chemistry
,
Working Paper
, Title:

Complexes of HNgY with HX (Y, X = F, Cl, Br, I): Symmetry-Adapted Perturbation-Theory Study and Anharmonic Vibrational Analysis

, Authors: Bartosz Dzięcioł, Irina Osadchuk, Janusz Cukras, Jan Lundell
Version undefined posted 20 December 2022
Posted
Dec 20, 2022
10.26434/chemrxiv-2022-tgq8m
 
Category: Materials Chemistry
,
Working Paper
, Title:

High-entropy oxides in the mullite-type structure

, Authors: Andrea Kirsch, Espen D. Bøjesen, Niels Lefeld, Rasmus Larsen, Jette K. Mathiesen, Susanne L. Skjærvø, Rebecca K. Pittkowski, Denis Sheptyakov, Kirsten M. Ø. Jensen
Version undefined posted 20 December 2022
Posted
Dec 20, 2022
10.26434/chemrxiv-2022-txfgj
 
Category: Physical Chemistry
,
Working Paper
, Title:

Nanosecond Metal-to-Ligand Charge Transfer State in an Fe(II) Chromophore: Lifetime Enhancement via Nested Potentials

, Authors: Justin Malme, Reese Clendening, Ryan Ash, Tong Ren, Josh Vura-Weis
Version undefined posted 20 December 2022
Posted
Dec 20, 2022
10.26434/chemrxiv-2022-0sxq0
 
Category: Nanoscience
,
Working Paper
, Title:

Optimizing Langmuir-Blodgett Transfer of Nanocrystal Monolayers: Layer Compaction, Layer Compression, and Lattice Stretching of the Transferred Layer

, Authors: Reken N. Patel, Brian Goodfellow, Andrew T. Heitsch, Detlef-M. Smilgies, Brian A. Korgel
Version undefined posted 20 December 2022
Posted
Dec 20, 2022
10.26434/chemrxiv-2022-tkbv3-v2
 
Category: Catalysis
,
Review
, Title:

Per-/Poly-fluoroalkyl Substances (PFASs) Treatment and Mechanistic Insights: Photo-catalyst and Photo-Electro-catalyst Materials Application

, Authors: Yaswanth Penke, Kamal Kar
Version undefined posted 20 December 2022
Posted
Dec 20, 2022
10.26434/chemrxiv-2022-rljqn
 
Category: Catalysis
,
Working Paper
, Title:

Improving Molecular Catalyst Activity using Strain-Inducing Carbon Nanotube Supports

, Authors: Jianjun Su, Charles B. Musgrave III, Yun Song, Libei Huang, Yong Liu, Geng Li, Yinger Xin, Pei Xiong, Molly Meng-Jung Li, Hao Ming Chen, Ben Zhong Tang, Marc Robert, William A. Goddard III, Ruquan Ye
Version undefined posted 20 December 2022
Posted
Dec 20, 2022
10.26434/chemrxiv-2022-r9r22
 
Category: Organic Chemistry
,
Review
, Title:

Green metrics in Mechanochemistry

, Authors: Nicolas Fantozzi, Jean-Nöel Volle, Andrea Porcheddu, David Virieux, Felipe Garcia, Evelina Colacino
Version undefined posted 21 December 2022
Posted
Dec 21, 2022
10.26434/chemrxiv-2022-b370p
 
Category: Materials Chemistry
,
Working Paper
, Title:

Topological Impact of Delocalization on the Stability and Bandgap of Partially Oxidized Graphene

, Authors: Gaurav Jhaa, Pattath D. Pancharatna, Musiri M. Balakrishnarajan
Version undefined posted 21 December 2022
Posted
Dec 21, 2022
10.26434/chemrxiv-2022-5zs02
 
Category: Catalysis
,
Working Paper
, Title:

Mechanistic Studies of the Palladium-Catalyzed S,O-Ligand promoted C-H Olefination of Aromatic Compounds

, Authors: Kananat Naksomboon, Enrique Gómez-Bengoa, Jaya Mehara, Jana Roithová, Edwin Otten, María Ángeles Fernández-Ibáñez
Version undefined posted 21 December 2022
Posted
Dec 21, 2022
10.26434/chemrxiv-2022-9vvst
 
Category: Organic Chemistry
,
Working Paper
, Title:

Bifunctional Iminophosphorane-Catalyzed Enantioselective Nitroalkane Addition to Unactivated α,β-Unsaturated Esters

, Authors: Daniel Rozsar, Alistair J. M. Farley, Iain McLauchlan, Darren J. Dixon
Version undefined posted 21 December 2022
Posted
Dec 21, 2022
10.26434/chemrxiv-2022-w1086
 
Category: Materials Chemistry
,
Working Paper
, Title:

Using generative adversarial networks to match experimental and simulated inelastic neutron scattering data

, Authors: Andy S. Anker, Keith T. Butler, Manh Duc Le, Toby G. Perring, Jeyan Thiyagalingam
Version undefined posted 21 December 2022
Posted
Dec 21, 2022
10.26434/chemrxiv-2022-mlrds
 
Category: Organic Chemistry
,
Working Paper
, Title:

trans-Haloboration of o-Alkynyl Phenols Generates Halogenated Bicyclic-Boronates Relevant to Broad Spectrum Beta-Lactamase Inhibitors

, Authors: Kang Yuan, Michael Ingleson
Version undefined posted 21 December 2022
Posted
Dec 21, 2022
10.26434/chemrxiv-2022-9cq8q
 
Category: Organic Chemistry
,
Working Paper
, Title:

Mechanochemical assisted chemoselective and stereoselective hydrogen-bonding catalyzed addition of dithiomalonates to enones

, Authors: Żaneta Mała, Mikołaj J. Janicki, Robert W. Góra, Krzysztof A. Konieczny, Rafał Kowalczyk
Version undefined posted 21 December 2022
Posted
Dec 21, 2022
10.26434/chemrxiv-2022-jrnbs-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Bridge Heteroarylation of Bicyclo[1.1.1]pentane Derivatives

, Authors: Joseph Anderson, Nicholas Measom, John Murphy, Darren Poole
Version undefined posted 21 December 2022
Posted
Dec 21, 2022
10.26434/chemrxiv-2022-vld15
 
Category: Polymer Science
,
Working Paper
, Title:

Sequential dual-curing of electron-deficient olefins and alcohols relying on oxa-Michael addition and anionic polymerization

, Authors: Susanne M. Fischer, Viktor Schallert, Johanna M. Uher, Christian Slugovc
Version undefined posted 21 December 2022
Posted
Dec 21, 2022
10.26434/chemrxiv-2022-9dpd6
 
Category: Materials Science
,
Working Paper
, Title:

kMCpy: A Python Package to Simulate Transport Properties in Solids with Kinetic Monte Carlo

, Authors: Zeyu Deng, Tara P. Mishra, Weihang Xie, Daanyal Ahmed Saeed, Gopalakrishnan Sai Gautam, Pieremanuele Canepa
Version undefined posted 21 December 2022
Posted
Dec 21, 2022
10.26434/chemrxiv-2022-q0sgc
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Minimizing Product Inhibition in DNA Self-Replication: Insights for Prebiotic Replication from the Role of the Enzyme in Lesion-Induced DNA Amplification

, Authors: Hansol Park, Shyam Parshotam, Sarah Hales, Anthony Mittermaier, Julianne Gibbs
Version undefined posted 21 December 2022
Posted
Dec 21, 2022
10.26434/chemrxiv-2022-q1hf6-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Prediction and experimental validation of drug candidates that bind specifically to the SARS-CoV-2 receptor-binding domain to prevent entry via Angiotensin-converting enzyme 2 (ACE2)

, Authors: Soo-Kyung Kim, Sartanee Suebka, Adley Gin, Phuong-Diem Nguyen, Yisha Tang, Judith Su, William Goddard
Version undefined posted 21 December 2022
Posted
Dec 21, 2022
10.26434/chemrxiv-2022-nrhzz
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Compound specific carbon, hydrogen, and nitrogen isotope analysis of nitro- and amino-substituted chlorobenzenes in complex aqueous matrices

, Authors: Shamsunnahar Suchana, Langping Wu, Elodie Passeport
Version undefined posted 21 December 2022
Posted
Dec 21, 2022
10.26434/chemrxiv-2022-x4ptf-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Amidation by Reactive Extrusion for the Synthesis of Active Pharmaceutical Ingredients Teriflunomide and Moclobemide

, Authors: Matthieu Lavayssiere, Frédéric Lamaty
Version undefined posted 21 December 2022
Posted
Dec 21, 2022
10.26434/chemrxiv-2022-2xnwm-v3
 
Category: Organic Chemistry
,
Working Paper
, Title:

On-Strand Aldehyde Capture by an Indanone Building Block: A Modular Aldol Approach for Fluorescent Molecular Rotor Nucleobase Surrogates

, Authors: Ryan Johnson, Makay Murray, Lucas Bycraft, Stacey Wetmore, Richard Manderville
Version undefined posted 21 December 2022
Posted
Dec 21, 2022
10.26434/chemrxiv-2022-m2qsj
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Graph neural networks and molecular docking as two complementary approaches for virtual screening: a case study on Cruzain

, Authors: Adriano Martin Luchi, José Leonardo Gomez Chávez, Roxana Noelia Villafañe, Germán Andrés Conti, Ernesto Rafael Pérez, Emilio Angelina, Nélida María Peruchena
Version undefined posted 21 December 2022
Posted
Dec 21, 2022
10.26434/chemrxiv-2022-btz77
 
Category: Catalysis
,
Working Paper
, Title:

Accessing 3D molecular diversity via benzylic C–H cross coupling

, Authors: Si-Jie Chen, Cyndi Qixin He, May Kong, Jun Wang, Shishi Lin, Shane W. Krska, Shannon S. Stahl
Version undefined posted 21 December 2022
Posted
Dec 21, 2022
10.26434/chemrxiv-2022-p98xq
 
Category: Materials Chemistry
,
Working Paper
, Title:

The role of electrochemistry and surface chemistry in water-induced electricity generation from electrically conductive solids

, Authors: Lingyi Lan, Shaohua Chen, Xiaoxue Liu, Jiaqing Xiong, Jianfeng Ping, Yibin Ying
Version undefined posted 21 December 2022
Posted
Dec 21, 2022
10.26434/chemrxiv-2022-dc750
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

A DFT Evaluation of Molecular Reactivity of Volatile Organic Compounds in Support of Chemical Ionization Mass Spectrometry

, Authors: MANJEET BHATIA
Version undefined posted 21 December 2022
Posted
Dec 21, 2022
10.26434/chemrxiv-2022-8f5zr
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Discovery of a Potent and Selective Naphthyridine-based Chemical Probe for Casein Kinase 2

, Authors: Zachary W. Davis-Gilbert, Andreas Krämer, James E. Dunford, Stefanie Howell, Filiz Senbabaoglu, Carrow I. Wells, Tammy M. Havener, Jeffery L. Smith, Mohammad A. Hossain, Udo Oppermann, David H. Drewry, Alison D. Axtman
Version undefined posted 21 December 2022
Posted
Dec 21, 2022
10.26434/chemrxiv-2022-05jcz
 
Category: Organic Chemistry
,
Working Paper
, Title:

Total Synthesis of (+)-Shearilicine

, Authors: Daria Kim, Yingchuan Zhu, Shingo Harada, Isaiah Aguilar, Abbigayle E. Cuomo, Minghao Wang, Timothy R. Newhouse
Version undefined posted 21 December 2022
Posted
Dec 21, 2022
10.26434/chemrxiv-2022-kjz7v
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Enhancing hit discovery in virtual screening through accurate calculation of absolute protein-ligand binding free energies

, Authors: Wei Chen, Di Cui, Steven V. Jerome, Mayako Michino, Eelke B. Lenselink, David Huggins, Alexandre Beautrait, Jeremie Vendome, Robert Abel, Richard A. Friesner, Lingle Wang
Version undefined posted 21 December 2022
Posted
Dec 21, 2022
10.26434/chemrxiv-2022-2t0dq-v3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Multimodal Image Registration and Fusion Offer Better Spatial Resolution for Mass Spectrometry Imaging

, Authors: Lei Guo, Jinyu Zhu, Keqi Wang, Kian-Kai Cheng, Jingjing Xu, Liheng Dong, Xiangnan Xu, Can Chen, Mudassir Shah, Zhangxiao Peng, Jianing Wang, Zongwei Cai, Jiyang Dong
Version undefined posted 21 December 2022
Posted
Dec 21, 2022
10.26434/chemrxiv-2022-v0f54-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

The Radiative Surface Hopping (RSH) algorithm: capturing fluorescence events in molecular systems within a semi-classical Non-Adiabatic Molecular Dynamics framework

, Authors: Manuel Pérez-Escribano, Joanna Jankowska, Giovanni Granucci, Daniel Escudero
Version undefined posted 21 December 2022
Posted
Dec 21, 2022
10.26434/chemrxiv-2022-g9lqd
 
Category: Materials Chemistry
,
Working Paper
, Title:

Valorization of Kraft Lignin by mechanochemical processing with sodium percarbonate

, Authors: Friedrich Fink, Tomasz Stawski, Franziska Emmerling, Jana Falkenhagen
Version undefined posted 21 December 2022
Posted
Dec 21, 2022
10.26434/chemrxiv-2022-rtzcx
 
Category: Physical Chemistry
,
Working Paper
, Title:

Thermodynamic formulation on Ostwald’s law of dilution and the acid dissociation constant Ka

, Authors: Yukiteru Katsumoto
Version undefined posted 22 December 2022
Posted
Dec 22, 2022
10.26434/chemrxiv-2022-6skf7
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Comparing Top-Down Proteoform Identification: Deconvolution, PrSM Overlap, and PTM Detection

, Authors: David Tabb, Kyowon Jeong, Karen Druart, Megan Gant, Kyle Brown, Carrie Nicora, Mowei Zhou, The Milk Microbiome and Metabolome, Julia Chamot-Rooke
Version undefined posted 22 December 2022
Posted
Dec 22, 2022
10.26434/chemrxiv-2022-25pgl
 
Category: Polymer Science
,
Review
, Title:

Poly(ether)s derived from oxa-Michael polymerization - A comprehensive review

, Authors: Karin Ratzenböck, Susanne M Fischer, Christian Slugovc
Version undefined posted 22 December 2022
Posted
Dec 22, 2022
10.26434/chemrxiv-2022-fd90c
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Inhibition of Ubiquitin Phosphorylation by Nucleoside Analogues

, Authors: Olivia A Lambourne, Shane Bell, Lea P Wilhelm, Erika B Yarbrough, Gabriel G Holly, Oliver M Russell, Arwa Alghamdi, Azeza M Fdel, Carmine Varricchio, Emma L Lane, Ian G Ganley, Arwyn T Jones, Matthew S Goldberg, Youcef Mehellou
Version undefined posted 22 December 2022
Posted
Dec 22, 2022
10.26434/chemrxiv-2022-vcp3x
 
Category: Organic Chemistry
,
Working Paper
, Title:

Paired Oxidative and Reductive Catalysis: Breaking the Potential Barrier of Electrochemical C(sp3)−H Alkenylation

, Authors: Long Zou, Xiaofan Wang, Siqi Xiang, Weipeng Zheng, qingquan lu
Version undefined posted 22 December 2022
Posted
Dec 22, 2022
10.26434/chemrxiv-2022-6xtvp
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Antineoplastic Properties of THCV, HHC and their anti-Proliferative effects on HPAF-II, MIA-paca2, Aspc-1, and PANC-1 PDAC Pancreatic Cell Lines

, Authors: Tesfay Tesfatsion, Arianna Collins, Giovanni Ramirez, Yousef Mzannar, Husain Khan, Omar Aboukameel, Asfar Azmi, Prakash Jagtap, Kyle Ray, Westley Cruces
Version undefined posted 22 December 2022
Posted
Dec 22, 2022
10.26434/chemrxiv-2022-v4zqc-v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Spatially resolved top-down proteomics of tissue sections based on a microfluidic nanodroplet sample preparation platform

, Authors: Yen-Chen Liao, James Fulcher, David Degnan, Sarah Williams, Lisa Bramer, Dušan Veličković, Kevin Zemaitis, Marija Veličković, Ryan Sontag, Ronald Moore, Ljiljana Paša-Tolić, Ying Zhu, Mowei Zhou
Version undefined posted 22 December 2022
Posted
Dec 22, 2022
10.26434/chemrxiv-2022-pcn8c-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Molecular Dynamics-Assisted Interaction of Vanadium Complex-AMPK: from the force field development to biological application for Alzheimer's treatment

, Authors: Camila Assis Tavares, Taináh Martins Resende Santos, Elaine Fontes Ferreira da Cunha, Teodorico de Castro Ramalho
Version undefined posted 22 December 2022
Posted
Dec 22, 2022
10.26434/chemrxiv-2022-d6shx
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Systemic anti-tumor immunity mediated by photodynamic therapy using injectable chitosan hydrogels for intra-tumoral and sustained drug delivery

, Authors: Piotr Gierlich, Claire Donohoe, Kevin Behan, Daniel J. Kelly, Mathias Senge, Ligia C. Gomes-da-Silva
Version undefined posted 22 December 2022
Posted
Dec 22, 2022
10.26434/chemrxiv-2022-4q2pd
 
Category: Materials Chemistry
,
Working Paper
, Title:

Reducing Overprediction of Molecular Crystal Structures via Threshold Clustering

, Authors: Patrick W. V. Butler, Graeme M. Day
Version undefined posted 22 December 2022
Posted
Dec 22, 2022
10.26434/chemrxiv-2022-jmd78
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

C-H Bond Activation via Concerted Metalation-Deprotonation at a Palladium(III) Center

, Authors: Bailey Bouley, Fengzhi Tang, Dae Young Bae, Liviu Mirica
Version undefined posted 22 December 2022
Posted
Dec 22, 2022
10.26434/chemrxiv-2022-djdtz
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Electronic Structure of Neodymium(III) and Europium(III) Resolved in Solution using High Resolution Optical Spectroscopy and Population Analysis

, Authors: Villads M. R. Nielsen, Patrick R Nawrocki, Thomas Just Sørensen
Version undefined posted 22 December 2022
Posted
Dec 22, 2022
10.26434/chemrxiv-2022-44nwt
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Membrane Integrated liposome Synthesized by a Liposome Fusion-Induced Membrane Exchange

, Authors: Wei-Peng Li, Xizi Long, Chiho Kataoka-Hamai, Akihiro Okamoto
Version undefined posted 22 December 2022
Posted
Dec 22, 2022
10.26434/chemrxiv-2022-9tt9m
 
Category: Energy
,
Working Paper
, Title:

Modeling the Effects of Salt Concentration on Aqueous and Organic Electrolytes

, Authors: Stephanie van der Lubbe, Pieremanuele Canepa
Version undefined posted 22 December 2022
Posted
Dec 22, 2022
10.26434/chemrxiv-2022-hrn32
 
Category: Organic Chemistry
,
Working Paper
, Title:

O-Methyl-N-Nitroisourea as a NCO Surrogate in Cu-Catalyzed Alkane C-H isocyanation. A Masked Isocyanate Strategy.

, Authors: Yannick LANDAIS, Jonathan Lusseau, Frédéric Robert
Version undefined posted 22 December 2022
Posted
Dec 22, 2022
10.26434/chemrxiv-2022-zn2th
 
Category: Physical Chemistry
,
Working Paper
, Title:

Computing excited OH stretch states of water dimer in 12-D using contracted intermolecular and intramolecular basis functions

, Authors: Tucker CARRINGTON, Xiaogang Wang
Version undefined posted 22 December 2022
Posted
Dec 22, 2022
10.26434/chemrxiv-2022-kx4km
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Resolution of MoS2 nanosheets-induced pulmonary inflammation driven by nanoscale intracellular transformation and extracellular-vesicle shuttles

, Authors: Nathaly Ortiz Peña, Kondareddy Cherukula, Benjamin Even, Ding-Kun Ji, Sarah Razafindrakoto, Shiyuan Peng, Amanda K. A. Silva, Cécilia Ménard Moyon, Hervé Hillaireau, Alberto Bianco, Elias Fattal, Damien Alloyeau, Florence Gazeau
Version undefined posted 22 December 2022
Posted
Dec 22, 2022
10.26434/chemrxiv-2022-zrzp1
 
Category: Organic Chemistry
,
Working Paper
, Title:

One-Pot Synthesis of 3-Functionalized (Z)-Silyl Enol Ethers from 1-Arylallylic Alcohols by C,O-Difunctionalization of Dipotassio α,β-Dianion Intermediates

, Authors: Rikuo Hayashi, Masahiro Sai
Version undefined posted 22 December 2022
Posted
Dec 22, 2022
10.26434/chemrxiv-2022-b33mt
 
Category: Organometallic Chemistry
,
Review
, Title:

Carbon–Carbon Bond Formation from CO and H– The Role of Metal Formyl Intermediates

, Authors: Joseph Parr, Mark Crimmin
Version undefined posted 23 December 2022
Posted
Dec 23, 2022
10.26434/chemrxiv-2022-42m73
 
Category: Catalysis
,
Review
, Title:

Asymmetric Catalysis by Flavin Dependent Halogenases

, Authors: Yuhua Jiang, Jared C. Lewis
Version undefined posted 23 December 2022
Posted
Dec 23, 2022
10.26434/chemrxiv-2022-07n8w
 
Category: Materials Science
,
Working Paper
, Title:

Predicting Structural Properties of Pure Silica Zeolites Using Deep Neural Network Potentials

, Authors: Tyler Sours, Ambarish Kulkarni
Version undefined posted 23 December 2022
Posted
Dec 23, 2022
10.26434/chemrxiv-2022-ssvwl-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Fungal Anthraquinone Photoantimicrobials Challenge the Dogma of Cationic Photosensitizers

, Authors: Fabian Hammerle, Johannes Fiala, Anja Höck, Lesley Huymann, Pamela Vrabl, Yurii Husiev, Sylvestre Bonnet, Ursula Peintner, Bianka Siewert
Version undefined posted 23 December 2022
Posted
Dec 23, 2022
10.26434/chemrxiv-2022-7h8vn
 
Category: Materials Chemistry
,
Working Paper
, Title:

Unlocking new Topologies in Zr-based Metal–Organic Frameworks by Combining Linker Flexibility and Building Block Disorder

, Authors: Charlotte Koschnick, Stefano Canossa, Maxwell W. Terban, Ruggero Frison, Martin Etter, Felix A. Böhm, Davide M. Proserpio, Simon Krause, Robert Dinnebier, Bettina V. Lotsch
Version undefined posted 23 December 2022
Posted
Dec 23, 2022
10.26434/chemrxiv-2022-d58j3
 
Category: Organic Chemistry
,
Working Paper
, Title:

Platform Reagents Enable Synthesis of Ligand-Directed Cova-lent Probes: Study of Cannabinoid Receptor 2 in Live Cells

, Authors: Erick Carreira, Miroslav Kosar, David Sykes, Alexander Viray, Rosa Maria Vitale, Roman Sarott, Rudolf Ganzoni, David Onion, Janelle Tobias, Philipp Leippe, Christoph Ullmer, Elisabeth Zirwes, Wolfgang Guba, Uwe Grether, James Frank, Dmitry Veprintsev
Version undefined posted 23 December 2022
Posted
Dec 23, 2022
10.26434/chemrxiv-2022-z58fd
 
Category: Biological and Medicinal Chemistry
,
Review
, Title:

A Novel Atom Pair Attention Methodology for Molecular Representation Learning

, Authors: Haotong Sun, Yinghui Jiang, Minhao Wang, Xianglu Xiao, Xinchen Wan, Miru Tang, Xurui Jin, Zhangming Niu, Hongming Chen
Version undefined posted 23 December 2022
Posted
Dec 23, 2022
10.26434/chemrxiv-2022-3b0js
 
Category: Agriculture and Food Chemistry
,
Working Paper
, Title:

A Simple and Precise Detection of the Adulteration of Olive Oil with Hazelnut Oil Using Lawesson’s Reagent

, Authors: Erdal Ertas, İlknur Demirtaş
Version undefined posted 23 December 2022
Posted
Dec 23, 2022
10.26434/chemrxiv-2022-g2x18-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Solving Response Expressions in the ADC/ISR Framework

, Authors: Maximilian Scheurer, Antonia Papapostolou, Thomas Fransson, Patrick Norman, Andreas Dreuw, Dirk Rehn
Version undefined posted 23 December 2022
Posted
Dec 23, 2022
10.26434/chemrxiv-2022-tcb7t
 
Category: Physical Chemistry
,
Working Paper
, Title:

Influence of the Excitation Wavelength on First Order Hyperpolarizabilities and Optimal Gap Tuning of Range Separated Hybrid Functionals

, Authors: Shyam Parshotam, Julianne M. Gibbs, Alex Brown
Version undefined posted 23 December 2022
Posted
Dec 23, 2022
10.26434/chemrxiv-2022-7wdbg
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Quality Research Follows the Power Law

, Authors: Hanbin Mao, Jixin Chen
Version undefined posted 23 December 2022
Posted
Dec 23, 2022
10.26434/chemrxiv-2022-1tjgt
 
Category: Organic Chemistry
,
Working Paper
, Title:

Translating planar heterocycles into 3D analogs via photoinduced hydrocarboxylation

, Authors: Myriam Mikhael, Sara Alektiar, Charles Yeung, Zachary Wickens
Version undefined posted 23 December 2022
Posted
Dec 23, 2022
10.26434/chemrxiv-2022-md8rg
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Double Deprotonation of CH3CN by an Iron–Aluminium Complex

, Authors: Benedek Stadler, Nikolaus Gorgas, Andrew White, Mark Crimmin
Version undefined posted 27 December 2022
Posted
Dec 27, 2022
10.26434/chemrxiv-2022-26428
 
Category: Organic Chemistry
,
Working Paper
, Title:

Formation of substituted dioxanes in the oxidation of gum arabic with periodate

, Authors: Harmke S. Siebe, Andy S. Sardjan, Sarina C. Massmann, Jitte Flapper, Keimpe J. van den Berg, Niek Eisink, Arno P. M. Kentgens, Ben L. Feringa, Akshay Kumar, Wesley Browne
Version undefined posted 27 December 2022
Posted
Dec 27, 2022
10.26434/chemrxiv-2022-6fzg5
 
Category: Earth, Space, and Environmental Chemistry
,
Review
, Title:

Microplastics: research landscape, challenges, and remediation

, Authors: Robert Bird, Xiang Yu, Otilia Catanescu, Shalini Gupta, Leilani M Lotti Diaz, Gilles Georges
Version undefined posted 27 December 2022
Posted
Dec 27, 2022
10.26434/chemrxiv-2022-xwv9h
 
Category: Materials Science
,
Working Paper
, Title:

GRAPHENE OXIDE BASED TRANSPARENT RESINS FOR ACCURATE 3D PRINTING OF CONDUCTIVE MATERIALS

, Authors: David Tilve-Martinez, Wilfrid Neri, Dylan Horaud, Nicolas Vukadinovic, Benoit Berton, Jinkai Yuan, Philippe Poulin
Version undefined posted 27 December 2022
Posted
Dec 27, 2022
10.26434/chemrxiv-2022-47jh9
 
Category: Materials Chemistry
,
Working Paper
, Title:

Interplay of static and dynamic disorder in the mixed-metal chalcohalide Sn₂SbS₂I₃

, Authors: Adair Nicolson, Joachim Breternitz, Seán R. Kavanagh, Yvonne Tomm, Kazuki Morita, Alexander G. Squires, Michael Tovar, Aron Walsh, Susan Schorr, David O. Scanlon
Version undefined posted 27 December 2022
Posted
Dec 27, 2022
10.26434/chemrxiv-2022-rkm8l-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Characterization of peptide O∙∙∙HN hydrogen bonds via multidimensional 1H-detected 15N/17O solid-state nuclear magnetic resonance spectroscopy

, Authors: Ivan Hung, Wenping Mao, Eric G. Keeler, Robert G. Griffin, Peter L. Gor'kov, Zhehong Gan
Version undefined posted 27 December 2022
Posted
Dec 27, 2022
10.26434/chemrxiv-2022-wnnz4
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Enhancing Semiempirical Quantum Mechanical Scoring with Machine Learning: a new scoring function that accounts for both the enthalpic and entropic contributions to the ligand binding free energy

, Authors: Thomas Evangelidis, Ilektra-Chara Giassa,, Mario Lovrić
Version undefined posted 27 December 2022
Posted
Dec 27, 2022
10.26434/chemrxiv-2022-68n6h-v2
 
Category: Materials Science
,
Working Paper
, Title:

Density Functional Tight-Binding Model for Lithium-Silicon Alloys.

, Authors: Ma. Belén Oviedo, Francisco Fernandez, Manuel Otero, Ezequiel Leiva, S. Alexis Paz
Version undefined posted 27 December 2022
Posted
Dec 27, 2022
10.26434/chemrxiv-2022-5s955
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Hyper-local to Regional Exposure Contrast of Source-Resolved PM2.5 Components across the Contiguous United States: Implications for Health Assessment

, Authors: Provat Saha, Albert Presto, Allen Robinson
Version undefined posted 27 December 2022
Posted
Dec 27, 2022
10.26434/chemrxiv-2022-rw8c4
 
Category: Materials Science
,
Review
, Title:

On the advanced microstructural characterisation of additively manufactured alumina-zirconia based eutectic ceramics: Overview and outlook

, Authors: Mainak Saha
Version undefined posted 27 December 2022
Posted
Dec 27, 2022
10.26434/chemrxiv-2022-84ld6
 
Category: Analytical Chemistry
,
Working Paper
, Title:

SWIFTSIN: A High-Resolution Ion Isolation Waveform for the Miniaturized Linear ion Trap Mass Spectrometer by Coarse to Fine Excitation

, Authors: Xinyue Ding, Quan Yu, Xinqiong Lu, Xiaohao Wang, Xinming Huo, Xiang Qian
Version undefined posted 27 December 2022
Posted
Dec 27, 2022
10.26434/chemrxiv-2022-g50pf-v2
 
Category: Catalysis
,
Working Paper
, Title:

Construction of Cascade Nanozymatic Networks for Cell Mimic with Highly Selective Recognition and Linear Perception to H2O2

, Authors: Caixia Zhu, Zhixin Zhou, Xuejiao J. Gao, Yanhong Tao, Xuwen Cao, Yuan Xu, Yanfei Shen, Songqin Liu, Yuanjian Zhang
Version undefined posted 27 December 2022
Posted
Dec 27, 2022
10.26434/chemrxiv-2022-7fh2v-v3
 
Category: Materials Science
,
Working Paper
, Title:

Electrochemical Synthesis of Bismuth Iodide and Bismuth Oxyiodide

, Authors: Mohan Kumar Govindaraju, Deepak Suresh Varma, Sathiskumar Jothi, Devaraj Ramasamy, João Abrantes, Murali Rangarajan
Version undefined posted 27 December 2022
Posted
Dec 27, 2022
10.26434/chemrxiv-2022-g1k4g
 
Category: Catalysis
,
Working Paper
, Title:

Inserted Hydrogen Promotes Oxidation Catalysis of Mixed Ru0.3Ti0.7O2 as Exemplified with Propane Combustion and the HCl Oxidation Reaction

, Authors: Wei Wang, Phillip Timmer, Alexander Spriewald-Luciano, Yu Wang, Tim Weber, Lorena Glatthaar, Yun Guo, Bernd Smarsly, Herbert Over
Version undefined posted 27 December 2022
Posted
Dec 27, 2022
10.26434/chemrxiv-2022-vr9n1
 
Category: Earth, Space, and Environmental Chemistry
,
Review
, Title:

Microplastics in the Nigerian Environment- A review

, Authors: Ayodele Ifeoluwa Faleti
Version undefined posted 27 December 2022
Posted
Dec 27, 2022
10.26434/chemrxiv-2022-n2xk8-v2
 
Category: Analytical Chemistry
,
Review
, Title:

G-Quadruplex-Protein Interactions: Screening, Characterization and Regulation

, Authors: Yicong Dai, Xucong Teng, Qiushuang Zhang, Hongwei Hou, Jinghong Li
Version undefined posted 27 December 2022
Posted
Dec 27, 2022
10.26434/chemrxiv-2022-brbgj
 
Category: Biological and Medicinal Chemistry
,
Review
, Title:

The state of the art in core-shell type lipid polymer hybrid nanocarriers and beyond

, Authors: Ceyda Tuba Sengel-Turk, Onur ALPTÜRK
Version undefined posted 28 December 2022
Posted
Dec 28, 2022
10.26434/chemrxiv-2022-8gc2q-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

A Concise Synthetic Approach to Highly Reactive Click-to-Release Trans-Cyclooctene Linkers

, Authors: Bing Liu, Wolter ten Hoeve, Ron Versteegen, Raffaella Rossin, Laurens Kleijn, Marc Robillard
Version undefined posted 28 December 2022
Posted
Dec 28, 2022
10.26434/chemrxiv-2022-xrq3p-v2
 
Category: Earth, Space, and Environmental Chemistry
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Working Paper
, Title:

Active molecular network discovery links lifestyle variables to breast cancer in the Long Island Breast Cancer Study Project

, Authors: Miao Yu, Qian Li, Georgia Dolios, Peijun Tu, Susan Teitelbaum, Jia Chen, Lauren Petrick
Version undefined posted 28 December 2022
Posted
Dec 28, 2022
10.26434/chemrxiv-2022-l9ndq
 
Category: Materials Science
,
Working Paper
, Title:

Sandwiched Epitaxy Growth of Single-Crystalline Hexagonal Bismuthene Nanoflakes for Highly Selective Electrocatalytic CO2-to-formate Conversion

, Authors: Yi Hu, junchuan liang, Yu-ming Gu, Songyuan Yang, zuoxiu Tie, Jing Ma, Zhong Jin
Version undefined posted 28 December 2022
Posted
Dec 28, 2022
10.26434/chemrxiv-2022-52sxb
 
Category: Physical Chemistry
,
Working Paper
, Title:

Minimizing non-radiative decay in molecular aggregates through optimal control of excitonic coupling

, Authors: Yuanheng Wang, Jiajun Ren, Zhigang Shuai
Version undefined posted 28 December 2022
Posted
Dec 28, 2022
10.26434/chemrxiv-2022-q0w1l
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Solution Aggregate Structures of Donor Polymers Determine the Morphology and Processing Resiliency of Non-Fullerene Organic Solar Cells

, Authors: Azzaya Khasbaatar, Andrew Cheng, Austin L. Jones, Justin J. Kwok, Sang Kyu Park, Jessica K. Komar, Oliver Lin, Nicholas E. Jackson, Qian Chen, John R. Reynolds, Ying Diao
Version undefined posted 28 December 2022
Posted
Dec 28, 2022
10.26434/chemrxiv-2022-4k3wh
 
Category: Physical Chemistry
,
Working Paper
, Title:

Potential-Energy Surfaces Sampled in Cremer–Pople Coordinates and Represented by Common Force Field Functionals for Small-cyclic Molecules

, Authors: Evangelia Charvati, Huai Sun
Version undefined posted 28 December 2022
Posted
Dec 28, 2022
10.26434/chemrxiv-2022-1snxw
 
Category: Catalysis
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Working Paper
, Title:

Computational Design of an Electro-Organocatalyst for Conversion of CO2 into Formaldehyde

, Authors: Foroogh Khezeli, Craig Plaisance
Version undefined posted 28 December 2022
Posted
Dec 28, 2022
10.26434/chemrxiv-2022-7xwl7
 
Category: Organic Chemistry
,
Working Paper
, Title:

Total Synthesis of (+)-Coriamyrtin via a Desymmetric Strategy of a 1,3-Cyclopentanedione Moiety

, Authors: Kazutada Ikeuchi, Shota Haraguchi, Ryo Fujii, Hidetoshi Yamada, Takahiro Suzuki, Keiji Tanino
Version undefined posted 28 December 2022
Posted
Dec 28, 2022
10.26434/chemrxiv-2022-sw7x6
 
Category: Catalysis
,
Working Paper
, Title:

The role of surface stoichiometry in the activity of doped vanadia-based catalysts for the selective catalytic reduction

, Authors: Mengru Li, Sung Sakong, Fabiola Dominguez-Flores, NaNa Ma, Axel Gross
Version undefined posted 29 December 2022
Posted
Dec 29, 2022
10.26434/chemrxiv-2022-p965m
 
Category: Organic Chemistry
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Working Paper
, Title:

β-Peptides incorporating polyhydroxylated cyclohexane β-amino acids: synthesis and conformational study

, Authors: David Reza, Rosalino Balo, Jose M. Otero, Ai M. Fletcher, Rebeca García-Fandino, Victor M. Sanchez-Pedregal, Stephen G. Davies, Ramon J. Estevez, Juan C. Estevez
Version undefined posted 29 December 2022
Posted
Dec 29, 2022
10.26434/chemrxiv-2022-zdb5j
 
Category: Catalysis
,
Working Paper
, Title:

Transient imine as a directing group for the Pd-catalyzed anomeric C(sp)3-H arylation of 3-aminosugars

, Authors: Juba Ghouilem, Sokna Bazzi, Nicolas Grimblat, Pascal Retailleau, Vincent Gandon, Samir MESSAOUDI
Version undefined posted 29 December 2022
Posted
Dec 29, 2022
10.26434/chemrxiv-2022-fwgr0
 
Category: Physical Chemistry
,
Working Paper
, Title:

Incorporating Polarization and Charge Transfer into a Point Charge Model for Water using Machine Learning

, Authors: Bowen Han, Christine M. Isborn, Liang Shi
Version undefined posted 29 December 2022
Posted
Dec 29, 2022
10.26434/chemrxiv-2022-4dp17
 
Category: Physical Chemistry
,
Review
, Title:

Bringing Quantum Mechanics to Coarse-Grained Soft Materials Modeling

, Authors: Chun-I Wang, Nicholas Jackson
Version undefined posted 29 December 2022
Posted
Dec 29, 2022
10.26434/chemrxiv-2022-ntg86
 
Category: Analytical Chemistry
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Working Paper
, Title:

Wastewater-based epidemiology for comprehensive community health diagnostics in a national surveillance study: mining biochemical markers in wastewater

, Authors: Barbara Kasprzyk-Hordern, Natalie Sims, Kata Farkas, Kishore Jagadeesan, Kathryn Proctor, Matthew J. Wade, Davey Jones
Version undefined posted 29 December 2022
Posted
Dec 29, 2022
10.26434/chemrxiv-2022-sgh97
 
Category: Catalysis
,
Working Paper
, Title:

Photoreactive CO2 Capture by a Zr-Nanographene MOF

, Authors: Xin Zheng, Matthew C. Drummer, Haiying He, Shirin Saffar Avval, Thomas M. Rayder, Jens Niklas, Nicholas P. Weingartz, Varun Singh, Boris V. Kramar, Lin X. Chen, Joseph T. Hupp, Oleg G. Poluektov, Omar K. Farha, Brian P. Chaplin, Peter Zapol, Ksenija D. Glusac
Version undefined posted 29 December 2022
Posted
Dec 29, 2022
10.26434/chemrxiv-2022-8p0z4
 
Category: Organic Chemistry
,
Working Paper
, Title:

Polysubstituted cyclohexane γ-amino acids induce a double α-/β-turn in short non-natural peptides

, Authors: Reza David, Nolis Pau, Sánchez-Pedregal Víctor M., Kang Young Kee, Estévez Ramón J., Estevez Juan C.
Version undefined posted 29 December 2022
Posted
Dec 29, 2022
10.26434/chemrxiv-2022-whjt7
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Stable Ketenyl Anions via Ligand Exchange at an Anionic Carbon as Powerful Synthons

, Authors: Rui Wei, Xin-Feng Wang, David Ruiz, Liu Leo Liu
Version undefined posted 29 December 2022
Posted
Dec 29, 2022
10.26434/chemrxiv-2022-k208v
 
Category: Organic Chemistry
,
Working Paper
, Title:

A Dodecamethoxy [6]Cycloparaphenylene Consisting Entirely of Hydoroquinone Ether Units: Redox Properties and Host-Guest Complexation

, Authors: Naoki Narita, Yusuke Kurita, Kohtaro Osakada, Tomohito Ide, Yoshitaka Tsuchido, Hidetoshi Kawai
Version undefined posted 29 December 2022
Posted
Dec 29, 2022
10.26434/chemrxiv-2022-0c1s7
 
Category: Organic Chemistry
,
Working Paper
, Title:

No Transition Metals Required – Oxygen Promoted Synthesis of Imines from Primary Alcohols and Amines under Ambient Conditions

, Authors: Daniel Himmelbauer, Radu Talmazan, Stefan Weber, Jan Pecak, Antonio Thun-Hohenstein, Maxine-Sophie Geissler, Lukas Pachmann, Marc Pignitter, Maren Podewitz, Karl Kirchner
Version undefined posted 29 December 2022
Posted
Dec 29, 2022
10.26434/chemrxiv-2022-xp2fr
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Exploring battery cathode materials in the Li-Ni-O phase diagrams using structure prediction

, Authors: Jiayi Cen, Bonan Zhu, David Scanlon
Version undefined posted 29 December 2022
Posted
Dec 29, 2022
10.26434/chemrxiv-2022-gdmdh-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

A New Reaction of Togni Reagent II: α-C–H Ester-Functionalization of Tertiary Amides

, Authors: Md Imdadul Khan, Jiaxin Yang, Seong Jong Kim, Hoang Le
Version undefined posted 29 December 2022
Posted
Dec 29, 2022
10.26434/chemrxiv-2022-ltcwb
 
Category: Chemical Engineering and Industrial Chemistry
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Working Paper
, Title:

Mild Photocatalysis Removes Microbial Inhibition and Enables Effective Biological Treatment of Naphthenic Acids

, Authors: Cassandra Chidiac, Timothy Michael Carter Leshuk, Frank Gu
Version undefined posted 29 December 2022
Posted
Dec 29, 2022
10.26434/chemrxiv-2022-skdq1-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Optimization of the Synthesis of Chloro Dodecachloro Boron Subphthalocyanine.

, Authors: Kacper Wojtkiewicz, Adam Tetreault, Timothy Bender
Version undefined posted 29 December 2022
Posted
Dec 29, 2022
10.26434/chemrxiv-2022-qb667
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Additive energy functions have predictable landscape topologies

, Authors: Brittany Story, Biswajit Sadhu, Henry Adams, Aurora Clark
Version undefined posted 29 December 2022
Posted
Dec 29, 2022
10.26434/chemrxiv-2022-1669f
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Quantum-Classical Transition Analogy of Diffusion-Mobility Relation for Organic Semiconductors

, Authors: K. NAVAMANI
Version undefined posted 29 December 2022
Posted
Dec 29, 2022
10.26434/chemrxiv-2022-f83g0
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

PCP Complexes of Titanium in the +3 and +4 Oxidation State

, Authors: Benedek Stadler, Hilary Meng, Sara Belazregue, Leah Webster, Alberto Collauto, Keelan Byrne, Tobias Kraemer, F. Mark Chadwick
Version undefined posted 29 December 2022
Posted
Dec 29, 2022
10.26434/chemrxiv-2022-dndhp
 
Category: Materials Science
,
Working Paper
, Title:

Racemic alkylamides of trans-cyclohexane-β-amino acids surpass the gelation ability of their pure enantiomers. From macroscopic behavior to microscopic structure

, Authors: David Reza, Victor M. Sanchez-Pedregal, Bruno Dacuña, Ramón J Estevez, Juan C. Estevez
Version undefined posted 29 December 2022
Posted
Dec 29, 2022
10.26434/chemrxiv-2022-8n7qn
 
Category: Nanoscience
,
Working Paper
, Title:

A Neural Network Potential with Rigorous Treatment of Long-Range Dispersion

, Authors: Tu Nguyen Thien Phuc, Nazanin Rezajooei, Erin Johnson, Christopher Rowley
Version undefined posted 29 December 2022
Posted
Dec 29, 2022
10.26434/chemrxiv-2022-mdz85-v2
 
Category: Inorganic Chemistry
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Working Paper
, Title:

Tuning the Mechanical Properties of Dicyanamide-Based Molecular Perovskites

, Authors: Shivani Grover, Stefan Burger, Karina Hemmer, Pia Vervoorts, Keith Butler, Gregor Kieslich, Ricardo Grau-Crespo
Version undefined posted 29 December 2022
Posted
Dec 29, 2022
10.26434/chemrxiv-2022-8vl5q
 
Category: Materials Science
,
Working Paper
, Title:

Photoelectrocatalytic conversion of CO2 by transition metal functionalized diamond nanoparticles under solar illumination

, Authors: Benjamin Kiendl, Adam Day, Sneha Choudhury, Franziska Buchner, Kaan Atak, Arsene Chemin, Christoph Merschjann, Emina Hadzifejzovic, Tim Claridge, Karin Larsson, Amelie Venerosy, Mailis Lounasvuori, Natalia Zabarska, Boyan Iliev, Thomas Schubert, Hugues Girard, Jean-Charles Arnault, Tristan Petit, John Foord, Anke Krueger
Version undefined posted 29 December 2022
Posted
Dec 29, 2022
10.26434/chemrxiv-2022-jm92g
 
Category: Organic Chemistry
,
Working Paper
, Title:

Tin-Lewis Acidity and Reactivity: Pd/Cu- Cocatalyzed Site-Selective Migita–Kosugi–Stille Coupling of Arylstannanes

, Authors: Hideya Tanaka, Masaaki Nakamoto, Hiroto Yoshida
Version undefined posted 29 December 2022
Posted
Dec 29, 2022
10.26434/chemrxiv-2021-dvx7s-v2
 
Category: Materials Science
,
Review
, Title:

Wood for Thermal Energy Storage

, Authors: Amelia Carolina Sparavigna
Version undefined posted 29 December 2022
Posted
Dec 29, 2022
10.26434/chemrxiv-2022-dq5m4
 
Category: Catalysis
,
Working Paper
, Title:

Immobilization of Molecular Copper complex and Carboxylate-terminated Co-catalyst on Metal Oxide Electrode for Enhanced Electrocatalytic Oxygen Reduction

, Authors: Shihuai Wang, Xutao Gao, Xiaoyong Mo, David Lee Phillips, Edmund Chun Ming Tse
Version undefined posted 30 December 2022
Posted
Dec 30, 2022
10.26434/chemrxiv-2022-fbm6s
 
Category: Organic Chemistry
,
Working Paper
, Title:

Regio- and Diastereoselective Synthesis of Unsymmetrical 1,4-Diketone-Derived (Z)-Monosilyl Enol Ethers via Siloxyallylpotassium Intermediates

, Authors: Shuto Okuda, Yutaka Narita, Rikuo Hayashi, Masahiro Sai
Version undefined posted 30 December 2022
Posted
Dec 30, 2022
10.26434/chemrxiv-2022-8djs0
 
Category: Biological and Medicinal Chemistry
,
Review
, Title:

Chemical language models for de novo drug design: Challenges and opportunities

, Authors: Francesca Grisoni
Version undefined posted 30 December 2022
Posted
Dec 30, 2022
10.26434/chemrxiv-2022-5f14w
 
Category: Organic Chemistry
,
Working Paper
, Title:

Self-healable, Regenerable, and Degradable Dynamic Covalent Nitroalcohol Organogels

, Authors: Yunchuan Qi, Mubarak Ayinla, Margaret J. Sobkowicz, Olof Ramström
Version undefined posted 30 December 2022
Posted
Dec 30, 2022
10.26434/chemrxiv-2022-djr5h
 
Category: Catalysis
,
Working Paper
, Title:

Redox-Paired Alkene Difunctionalization Enables Skeletally Divergent Synthesis

, Authors: Hui-Qi Ni, Malkanthi Karunananda, Tian Zeng, Shenghua Yang, Zhen Liu, Kendall Houk, Peng Liu, Keary Engle
Version undefined posted 30 December 2022
Posted
Dec 30, 2022
10.26434/chemrxiv-2022-jc6tc
 
Category: Organometallic Chemistry
,
Review
, Title:

Toward in silico Catalyst Optimization

, Authors: Matthew Wodrich, Ruben Laplaza, Nicolai Cramer, Markus Reiher, Clemence Corminboeuf
Version undefined posted 30 December 2022
Posted
Dec 30, 2022
10.26434/chemrxiv-2022-s2q7g
 
Category: Catalysis
,
Working Paper
, Title:

Amplifying Reactivity of Metal Hydrides: A Heterotrimetallic NiAl2(μ2-H)2 Catalyst for the Facile Dearomatization of N-Heterocycles

, Authors: Edgardo De Leon, Fernando Gonzalez, Preetika Bauskar, Sergio Gonzalez-Eymard, David De Los Santos, Manar Shoshani
Version undefined posted 30 December 2022
Posted
Dec 30, 2022
10.26434/chemrxiv-2022-nsd13
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Photoactivable WAY-161503 and Desmethylclozapine for Tight Regulation of Serotonin Receptor 2C Signaling.

, Authors: Spencer Kim, Dylan Gray, Michelle Shanguhyia, Rachel Steinhardt
Version undefined posted 30 December 2022
Posted
Dec 30, 2022
10.26434/chemrxiv-2022-mg53z
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

A new computational tool for interpreting infrared spectra of molecular complexes

, Authors: Alex Iglesias-Reguant, Heribert Reis, Miroslav Medved', Josep M. Luis, Robert Zalesny
Version undefined posted 30 December 2022
Posted
Dec 30, 2022
10.26434/chemrxiv-2022-m0sht-v2
 
Category: Chemical Engineering and Industrial Chemistry
,
Review
, Title:

Optimal control in reactive processing for fine chemicals and polymers in stirred jacketed batch and semi-batch reactors: A bibliography

, Authors: Marija Stojkovic
Version undefined posted 30 December 2022
Posted
Dec 30, 2022
10.26434/chemrxiv-2022-dbb8b
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Probing Edge/Support Electronic Cooperativity in Single Edge Fe/Co6Se8 Clusters

, Authors: Benjamin S. Mitchell, Andrei Chirila, Kevin Anderton, Werner Kaminsky, Alexandra Velian
Version undefined posted 30 December 2022
Posted
Dec 30, 2022
10.26434/chemrxiv-2022-4mtw9
 
Category: Catalysis
,
Working Paper
, Title:

Pyridine-Boryl Radical-Catalyzed [2 + 2] Cycloaddition of Bicyclo[1.1.0]butanes with Alkenes

, Authors: Honggen Wang, Yuan Liu, Shuang Lin, Yin Li, Jiang-Hao Xue, Qingjiang Li
Version undefined posted 30 December 2022
Posted
Dec 30, 2022
10.26434/chemrxiv-2022-60tmd
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Glycoproteomics of a single protein: revealing hundreds of thousands of Myozyme® glycoforms by hybrid HPLC-MS approaches

, Authors: Fiammetta Di Marco, Constantin Blöchl, Wolfgang Esser-Skala, Veronika Schäpertöns, Tao Zhang, Manfred Wuhrer, Koen Sandra, Therese Wohlschlager, Christian G. Huber
Version undefined posted 30 December 2022
Posted
Dec 30, 2022
10.26434/chemrxiv-2022-87twx
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Exploring the effects of mutagenesis on FusionRed using excited state QM/MM dynamics and classical force field simulations

, Authors: Ashlyn Murphy, Mark Hix, Alice Walker
Version undefined posted 30 December 2022
Posted
Dec 30, 2022
10.26434/chemrxiv-2022-qqvd6
 
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